ContaminantDB: 2-(1-naphthyl)acetamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:35:56 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM008023

Identification

Common Name

2-(1-naphthyl)acetamide

Class

Small Molecule

Description

A member of the class of naphthalenes that is naphthalene which is substituted by a 2-amino-2-oxoethyl group at position 1. It is a synthetic auxin that is widely used in agriculture to promote the growth of numerous fruits, for root cuttings and as a fruit thinning agent.

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Naphthylacetamide	ChEBI
alpha-NAA amide	ChEBI
alpha-Naphthaleneacetamide	ChEBI
alpha-Naphthaleneacetic acid amide	ChEBI
alpha-Naphthylacetamide	ChEBI
Amid-thin	ChEBI
Amid-thin W	ChEBI
Dirigol N	ChEBI
Dirigol-N	ChEBI
Frufix	ChEBI
NAAm	ChEBI
Rootone	ChEBI
1-Naphthaleneacetamide	Kegg
a-NAA amide	Generator
Α-naa amide	Generator
a-Naphthaleneacetamide	Generator
Α-naphthaleneacetamide	Generator
a-Naphthaleneacetate amide	Generator
a-Naphthaleneacetic acid amide	Generator
alpha-Naphthaleneacetate amide	Generator
Α-naphthaleneacetate amide	Generator
Α-naphthaleneacetic acid amide	Generator
a-Naphthylacetamide	Generator
Α-naphthylacetamide	Generator
1-Naphthalene acetamide	HMDB
1-Naphthyl-acetamide	HMDB
2-(1-Naphthyl)acetamide, iso	HMDB
N-Acetyl-1-naphthylamine	HMDB
Naphthalene acetamide	HMDB
NAAmide	MeSH
alpha-Naphthalene acetamide	MeSH
Naphthaleneacetamide	MeSH

Chemical Formula

C₁₂H₁₁NO

Average Molecular Mass

185.222 g/mol

Monoisotopic Mass

185.084 g/mol

CAS Registry Number

86-86-2

IUPAC Name

2-(naphthalen-1-yl)acetamide

Traditional Name

1-naphthaleneacetamide

SMILES

NC(=O)CC1=CC=CC2=C1C=CC=C2

InChI Identifier

InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)

InChI Key

XFNJVKMNNVCYEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenes (CHEBI:81810 )
Auxins (C18533 )
a small molecule (ALPHA-NAPHTHALENEACETAMIDE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.79	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	16.66	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.64 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1900000000-c06434e5e90e566656fe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-83acde4005592f3367ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-34773753b20a7508536f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-2900000000-a2c17c68d8103b39ba5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-e3c56c024c16254df484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-1900000000-c2ae5ae2c2bfa32084c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-28b6448af7f8909fbee4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0900000000-cdf502567c4f0ef50eb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-88031e5ffecfa93f4c74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1900000000-89f1cf8c1d03619f0324	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-0900000000-0bc130e61efbd9476b57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-4900000000-587af4a310de55aa1818	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-118feedcfbb375f8d09d	Spectrum