5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid

C16H17ClN2O2 — CID 62979618

IUPAC5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16(20)21/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyAIKFJZWGWTZLFP-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.82
Rot. Bonds4

About 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid

5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid (PubChem CID 62979618) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
PubChem CID62979618
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16(20)21/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyAIKFJZWGWTZLFP-UHFFFAOYSA-N
XLogP3.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid 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

5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
4-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 62978573
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzaldehyde
CID 63536493
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde
CID 81145827
4-(aminomethyl)-2-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63087520

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid (CID 62979618) is 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid is CC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid?
The InChIKey is AIKFJZWGWTZLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16(20)21/h3-10H,18H2,1-2H3,(H,20,21).
What are the key properties of 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid?
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid has a molecular weight of 304.78 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 62979618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).