4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid

C17H18ClNO2 — CID 43736124

IUPAC4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1C)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-3-15(12-5-4-6-14(18)10-12)19-16-8-7-13(17(20)21)9-11(16)2/h4-10,15,19H,3H2,1-2H3,(H,20,21)
InChIKeyVLCSHNXIBFAVMI-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.91
Rot. Bonds5

About 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid

4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid (PubChem CID 43736124) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
PubChem CID43736124
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1C)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-3-15(12-5-4-6-14(18)10-12)19-16-8-7-13(17(20)21)9-11(16)2/h4-10,15,19H,3H2,1-2H3,(H,20,21)
InChIKeyVLCSHNXIBFAVMI-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-chlorophenyl)propylamino]-3-methylbenzamide
CID 43706964
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
N-[1-(3-chlorophenyl)propyl]-2,4-dimethylaniline
CID 43108475
N-[1-(3-chlorophenyl)propyl]-2,3-dimethylaniline
CID 43097470
4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43192997
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
CID 43107792
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
CID 104608253
N-[1-(3-chlorophenyl)propyl]-2,3-difluoroaniline
CID 63452522
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid (CID 43736124) is 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid is CCC(Nc1ccc(C(=O)O)cc1C)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid?
The InChIKey is VLCSHNXIBFAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-3-15(12-5-4-6-14(18)10-12)19-16-8-7-13(17(20)21)9-11(16)2/h4-10,15,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid?
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).