3-[(2-ethoxyanilino)methyl]benzoic acid

C16H17NO3 — CID 82096099

IUPAC3-[(2-ethoxyanilino)methyl]benzoic acid
SMILESCCOc1ccccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H17NO3/c1-2-20-15-9-4-3-8-14(15)17-11-12-6-5-7-13(10-12)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeyPXTWDIDJFKIREN-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.40
Rot. Bonds6

About 3-[(2-ethoxyanilino)methyl]benzoic acid

3-[(2-ethoxyanilino)methyl]benzoic acid (PubChem CID 82096099) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(2-ethoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxyanilino)methyl]benzoic acid
PubChem CID82096099
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[(2-ethoxyanilino)methyl]benzoic acid
SMILESCCOc1ccccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H17NO3/c1-2-20-15-9-4-3-8-14(15)17-11-12-6-5-7-13(10-12)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeyPXTWDIDJFKIREN-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

Analyze 3-[(2-ethoxyanilino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
CID 122029617
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
3-[(2-propoxyanilino)methyl]phenol
CID 43682286

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethoxyanilino)methyl]benzoic acid (CID 82096099) is 3-[(2-ethoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethoxyanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethoxyanilino)methyl]benzoic acid is CCOc1ccccc1NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethoxyanilino)methyl]benzoic acid?
The InChIKey is PXTWDIDJFKIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-15-9-4-3-8-14(15)17-11-12-6-5-7-13(10-12)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19).
What are the key properties of 3-[(2-ethoxyanilino)methyl]benzoic acid?
3-[(2-ethoxyanilino)methyl]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 3-[(2-ethoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 82096099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).