3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid

C14H11Cl2NO2 — CID 63087800

IUPAC3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyNVFSFGHFKKPHPV-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.30
Rot. Bonds4

About 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid

3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid (PubChem CID 63087800) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
PubChem CID63087800
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC Name3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyNVFSFGHFKKPHPV-UHFFFAOYSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
CID 59047862
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
4-chloro-3-[(3-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738770
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid (CID 63087800) is 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid?
The InChIKey is NVFSFGHFKKPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid?
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid has a molecular weight of 296.15 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 63087800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).