2-[(3-ethoxyphenyl)methylamino]benzoic acid

C16H17NO3 — CID 60874267

IUPAC2-[(3-ethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cccc(CNc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H17NO3/c1-2-20-13-7-5-6-12(10-13)11-17-15-9-4-3-8-14(15)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeyFSZXLDDKYZHFEI-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.40
Rot. Bonds6

About 2-[(3-ethoxyphenyl)methylamino]benzoic acid

2-[(3-ethoxyphenyl)methylamino]benzoic acid (PubChem CID 60874267) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methylamino]benzoic acid
PubChem CID60874267
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[(3-ethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cccc(CNc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H17NO3/c1-2-20-13-7-5-6-12(10-13)11-17-15-9-4-3-8-14(15)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeyFSZXLDDKYZHFEI-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
N-[(3-ethoxyphenyl)methyl]-2-methylsulfanylaniline
CID 60871982
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
N-[(3-ethoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 60874269
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
2-benzoyl-N-[(3-ethoxyphenyl)methyl]benzamide
CID 55843893
5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
CID 145486747
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
2-ethoxy-N-[(3-ethoxyphenyl)methyl]pyridin-3-amine
CID 60874271

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3-ethoxyphenyl)methylamino]benzoic acid (CID 60874267) is 2-[(3-ethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3-ethoxyphenyl)methylamino]benzoic acid is CCOc1cccc(CNc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-ethoxyphenyl)methylamino]benzoic acid?
The InChIKey is FSZXLDDKYZHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-13-7-5-6-12(10-13)11-17-15-9-4-3-8-14(15)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19).
What are the key properties of 2-[(3-ethoxyphenyl)methylamino]benzoic acid?
2-[(3-ethoxyphenyl)methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 60874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).