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

C16H17ClN2O2 — CID 62979439

IUPAC2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccccc1Cl)N(C)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(12-5-3-4-6-14(12)17)19(2)11-7-8-15(18)13(9-11)16(20)21/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyQRAZJMSDLANALV-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.82
Rot. Bonds4

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

2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid (PubChem CID 62979439) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid
PubChem CID62979439
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccccc1Cl)N(C)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(12-5-3-4-6-14(12)17)19(2)11-7-8-15(18)13(9-11)16(20)21/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyQRAZJMSDLANALV-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'}

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Related Compounds

4-N-[1-(2-chlorophenyl)ethyl]-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677772
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
2-amino-N-[1-(2-chlorophenyl)ethyl]-N,5-dimethylbenzamide
CID 62980696
3-amino-4-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 61105778
4-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 78935522
4-[(1S)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63369336
2-[1-(2-chlorophenyl)ethyl-methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382293
4-chloro-1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 55141046
5-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 104531747
4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62984337
3-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60939433
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-methyl-N-phenylacetamide
CID 60505511

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid?
The IUPAC name of 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid (CID 62979439) is 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid is CC(c1ccccc1Cl)N(C)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid?
The InChIKey is QRAZJMSDLANALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(12-5-3-4-6-14(12)17)19(2)11-7-8-15(18)13(9-11)16(20)21/h3-10H,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid?
2-amino-5-[1-(2-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 2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 62979439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).