4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid

C15H14ClNO3 — CID 39398714

IUPAC4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
SMILESCOc1ccc(Cl)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14ClNO3/c1-20-14-7-6-12(16)8-13(14)17-9-10-2-4-11(5-3-10)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyNNYZGMUHPBDCFF-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.66
Rot. Bonds5

About 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid

4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid (PubChem CID 39398714) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
PubChem CID39398714
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
SMILESCOc1ccc(Cl)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14ClNO3/c1-20-14-7-6-12(16)8-13(14)17-9-10-2-4-11(5-3-10)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyNNYZGMUHPBDCFF-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
CID 22568441
N-[4-[(5-chloro-2-methoxyanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939150

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid?
The IUPAC name of 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid (CID 39398714) is 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid is COc1ccc(Cl)cc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid?
The InChIKey is NNYZGMUHPBDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-20-14-7-6-12(16)8-13(14)17-9-10-2-4-11(5-3-10)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid?
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 39398714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).