3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid

C17H19NO3 — CID 2995268

IUPAC3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1ccc(CNc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H19NO3/c1-3-21-15-8-5-13(6-9-15)11-18-16-10-14(17(19)20)7-4-12(16)2/h4-10,18H,3,11H2,1-2H3,(H,19,20)
InChIKeyRIIHNYLLCAZDGI-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.70
Rot. Bonds6

About 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid

3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 2995268) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID2995268
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1ccc(CNc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H19NO3/c1-3-21-15-8-5-13(6-9-15)11-18-16-10-14(17(19)20)7-4-12(16)2/h4-10,18H,3,11H2,1-2H3,(H,19,20)
InChIKeyRIIHNYLLCAZDGI-UHFFFAOYSA-N
XLogP3.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid (CID 2995268) is 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid is CCOc1ccc(CNc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is RIIHNYLLCAZDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-15-8-5-13(6-9-15)11-18-16-10-14(17(19)20)7-4-12(16)2/h4-10,18H,3,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 2995268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).