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

C16H16ClNO3 — CID 4723343

IUPAC4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
SMILESCOc1ccc(Cl)cc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16ClNO3/c1-21-15-7-6-14(17)8-13(15)10-18-9-11-2-4-12(5-3-11)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMYMUUINRBBKXEB-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.34
Rot. Bonds6

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

4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 4723343) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
PubChem CID4723343
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
SMILESCOc1ccc(Cl)cc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16ClNO3/c1-21-15-7-6-14(17)8-13(15)10-18-9-11-2-4-12(5-3-11)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMYMUUINRBBKXEB-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6461452
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17331835
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
1-(4-chlorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 43406541
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid (CID 4723343) is 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid is COc1ccc(Cl)cc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is MYMUUINRBBKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-21-15-7-6-14(17)8-13(15)10-18-9-11-2-4-12(5-3-11)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid?
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 4723343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).