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

C15H15Cl2NO2 — CID 6458865

IUPAC4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNO2.ClH/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeySRCMLCSDVUSTOP-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.75
Rot. Bonds5

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

4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 6458865) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID6458865
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNO2.ClH/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeySRCMLCSDVUSTOP-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

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Related Compounds

4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
CID 82104497
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-chloro(13C)benzoic acid
CID 66995527
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6461452
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 6458865) is 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is SRCMLCSDVUSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2.ClH/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H.
What are the key properties of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(4-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-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 6458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).