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

C15H14ClNO2 — CID 4719964

IUPAC4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNO2/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)
InChIKeyOKUKAJBNKVCXOV-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.33
Rot. Bonds5

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

4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid (PubChem CID 4719964) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid
PubChem CID4719964
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClNO2/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)
InChIKeyOKUKAJBNKVCXOV-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

BM 15766
CID 6437849
2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
4-(2-(4-(3-(4-Chlorophenyl)-2-propen-1-yl)-1-piperazinyl)ethyl)benzoic acid
CID 114892
4-((Benzylamino)methyl)benzoic acid
CID 275548
4-{[(4-Fluorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2985197
4-{[(3-Chlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2989456
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
4-[(Z)-2-[(1S,4aR,6R,8aR)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-8a-methoxycarbonyl-3-methyl-4,4a,5,6-tetrahydro-1H-naphthalen-1-yl]-1-chloroethenyl]benzoic acid
CID 145951885
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
4-(((2-Fluorobenzyl)amino)methyl)benzoic acid hydrochloride
CID 2986355
4-{[(2,6-Dichlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2967793

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid (CID 4719964) is 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid?
The InChIKey is OKUKAJBNKVCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/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).
What are the key properties of 4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid?
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid has a molecular weight of 275.74 g/mol, XLogP of 3.33, 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 is sourced from PubChem (CID 4719964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).