2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid

C17H19NO2 — CID 107112483

IUPAC2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
SMILESCCc1ccc(CNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-3-13-7-9-14(10-8-13)11-18-16-12(2)5-4-6-15(16)17(19)20/h4-10,18H,3,11H2,1-2H3,(H,19,20)
InChIKeyTXXJTZYMIYDCSP-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.87
Rot. Bonds5

About 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid

2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 107112483) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
PubChem CID107112483
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
SMILESCCc1ccc(CNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-3-13-7-9-14(10-8-13)11-18-16-12(2)5-4-6-15(16)17(19)20/h4-10,18H,3,11H2,1-2H3,(H,19,20)
InChIKeyTXXJTZYMIYDCSP-UHFFFAOYSA-N
XLogP3.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-[(3-ethyl-2-pyridinyl)methylamino]-3-methylbenzoic acid
CID 107112351
2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
CID 69328762
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664
2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004
2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 106899340
2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 107112314
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid (CID 107112483) is 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid is CCc1ccc(CNc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is TXXJTZYMIYDCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-13-7-9-14(10-8-13)11-18-16-12(2)5-4-6-15(16)17(19)20/h4-10,18H,3,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107112483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).