4-[(3-chlorophenyl)methylamino]phthalic acid

C15H12ClNO4 — CID 67019673

IUPAC4-[(3-chlorophenyl)methylamino]phthalic acid
SMILESO=C(O)c1ccc(NCc2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C15H12ClNO4/c16-10-3-1-2-9(6-10)8-17-11-4-5-12(14(18)19)13(7-11)15(20)21/h1-7,17H,8H2,(H,18,19)(H,20,21)
InChIKeyCRQXILRECKIDMF-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.35
Rot. Bonds5

About 4-[(3-chlorophenyl)methylamino]phthalic acid

4-[(3-chlorophenyl)methylamino]phthalic acid (PubChem CID 67019673) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]phthalic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]phthalic acid
PubChem CID67019673
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name4-[(3-chlorophenyl)methylamino]phthalic acid
SMILESO=C(O)c1ccc(NCc2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C15H12ClNO4/c16-10-3-1-2-9(6-10)8-17-11-4-5-12(14(18)19)13(7-11)15(20)21/h1-7,17H,8H2,(H,18,19)(H,20,21)
InChIKeyCRQXILRECKIDMF-UHFFFAOYSA-N
XLogP3.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
4-[(3-chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 62533427
5-[2-(3-chlorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 142689339
6-[(3-chlorophenyl)methylamino]quinoline-2-carboxylic acid
CID 174952504
4-[(3-chlorophenyl)methylamino]phenol
CID 18778399
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
N-[3-[(3-chlorophenyl)methylamino]phenyl]-2-hydroxyacetamide
CID 71968013
N-[5-[(3-chlorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928498
5-[(3-chlorophenyl)methylamino]-2-methylphenol
CID 18615765
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]phthalic acid?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]phthalic acid (CID 67019673) is 4-[(3-chlorophenyl)methylamino]phthalic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]phthalic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]phthalic acid is O=C(O)c1ccc(NCc2cccc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]phthalic acid?
The InChIKey is CRQXILRECKIDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-10-3-1-2-9(6-10)8-17-11-4-5-12(14(18)19)13(7-11)15(20)21/h1-7,17H,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-chlorophenyl)methylamino]phthalic acid?
4-[(3-chlorophenyl)methylamino]phthalic acid has a molecular weight of 305.72 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]phthalic acid is sourced from PubChem (CID 67019673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).