4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid

C16H17ClN2O2 — CID 82776530

IUPAC4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C16H17ClN2O2/c1-10(11-3-6-13(17)7-4-11)19(2)15-9-12(16(20)21)5-8-14(15)18/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyOXQICHBHIRBAHR-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.82
Rot. Bonds4

About 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid

4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid (PubChem CID 82776530) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid
PubChem CID82776530
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C16H17ClN2O2/c1-10(11-3-6-13(17)7-4-11)19(2)15-9-12(16(20)21)5-8-14(15)18/h3-10H,18H2,1-2H3,(H,20,21)
InChIKeyOXQICHBHIRBAHR-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid?
The IUPAC name of 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid (CID 82776530) is 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid is CC(c1ccc(Cl)cc1)N(C)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid?
The InChIKey is OXQICHBHIRBAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(11-3-6-13(17)7-4-11)19(2)15-9-12(16(20)21)5-8-14(15)18/h3-10H,18H2,1-2H3,(H,20,21).
What are the key properties of 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid?
4-amino-3-[1-(4-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 4-amino-3-[1-(4-chlorophenyl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 82776530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).