3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid

C16H17NO3 — CID 17059607

IUPAC3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1cccc(CNc2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-11-14(16(18)19)7-4-8-15(11)17-10-12-5-3-6-13(9-12)20-2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyWSTXZILKQAMNGE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.31
Rot. Bonds5

About 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid

3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 17059607) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID17059607
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1cccc(CNc2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-11-14(16(18)19)7-4-8-15(11)17-10-12-5-3-6-13(9-12)20-2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyWSTXZILKQAMNGE-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
CID 145486747
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid (CID 17059607) is 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid is COc1cccc(CNc2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is WSTXZILKQAMNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-14(16(18)19)7-4-8-15(11)17-10-12-5-3-6-13(9-12)20-2/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).