4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride

C15H15Cl2NO2 — CID 2989456

IUPAC4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO2.ClH/c16-14-3-1-2-12(8-14)10-17-9-11-4-6-13(7-5-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeyAMKVJVWRYQRWGG-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.75
Rot. Bonds5

About 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 2989456) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID2989456
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO2.ClH/c16-14-3-1-2-12(8-14)10-17-9-11-4-6-13(7-5-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeyAMKVJVWRYQRWGG-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
4-((Benzylamino)methyl)benzoic acid
CID 275548
4-{[(4-Fluorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2985197
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
4-(((2-Fluorobenzyl)amino)methyl)benzoic acid hydrochloride
CID 2986355
4-{[(4-Chlorobenzyl)amino]methyl}benzoic acid
CID 4719964
4-{[(2,6-Dichlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2967793
4-[[(2,4-Dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 11948782
4-[[(2,3-Dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 11948922
4-[(Phenylformamido)methyl]benzoic acid
CID 10879683

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 2989456) is 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is AMKVJVWRYQRWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2.ClH/c16-14-3-1-2-12(8-14)10-17-9-11-4-6-13(7-5-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H.
What are the key properties of 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 312.20 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 2989456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).