3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid

C16H17NO3 — CID 39369981

IUPAC3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
SMILESCOc1cccc(CN(C)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-17(11-12-5-3-8-15(9-12)20-2)14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyLWKLAMKCZGYQSB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid

3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid (PubChem CID 39369981) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
PubChem CID39369981
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
SMILESCOc1cccc(CN(C)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-17(11-12-5-3-8-15(9-12)20-2)14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyLWKLAMKCZGYQSB-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
2-[(3-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 60709004
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
2-chloro-6-[(3-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417811
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
4-[(3-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 61418108
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid (CID 39369981) is 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid is COc1cccc(CN(C)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid?
The InChIKey is LWKLAMKCZGYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17(11-12-5-3-8-15(9-12)20-2)14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid?
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 39369981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).