ContaminantDB: Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:34:21 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043066

Identification

Common Name

Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈ClNO

Average Molecular Mass

287.790 g/mol

Monoisotopic Mass

287.108 g/mol

CAS Registry Number

2896-99-3

IUPAC Name

{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanol

Traditional Name

{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanol

SMILES

OC(C1=CC=CC=C1)C1=C(NCC2CC2)C=CC(Cl)=C1

InChI Identifier

InChI=1S/C17H18ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,17,19-20H,6-7,11H2

InChI Key

UBFGPBAYWABTDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aniline or substituted anilines
Phenylalkylamine
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Aryl halide
Aryl chloride
Secondary alcohol
Secondary amine
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.0044 g/L	ALOGPS
logP	4.4	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.1 m³·mol⁻¹	ChemAxon
Polarizability	31.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-4090000000-8956f25952b37ce6c821	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9320000000-bb2c7b527b961efee0a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-eece76fb32148e956ac7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1090000000-5d1909b18154f9d9d318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003i-6190000000-67e45a66eadb33c185b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-31a7903b619ca0b74a1c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

112475381

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]- (CHEM043066)

Structure for CHEM043066: Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-