2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid

C17H20N2O2 — CID 106899340

IUPAC2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
SMILESCCc1ccc(CNc2cc(C)c(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-12-4-6-13(7-5-12)10-19-14-8-11(2)16(18)15(9-14)17(20)21/h4-9,19H,3,10,18H2,1-2H3,(H,20,21)
InChIKeySFCYJAZBOBLYPC-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.45
Rot. Bonds5

About 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid

2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 106899340) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
PubChem CID106899340
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
SMILESCCc1ccc(CNc2cc(C)c(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-12-4-6-13(7-5-12)10-19-14-8-11(2)16(18)15(9-14)17(20)21/h4-9,19H,3,10,18H2,1-2H3,(H,20,21)
InChIKeySFCYJAZBOBLYPC-UHFFFAOYSA-N
XLogP3.45
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
CID 114107443
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
2-[4-[(4-ethylphenyl)methylamino]phenyl]acetamide
CID 43724073

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid (CID 106899340) is 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid is CCc1ccc(CNc2cc(C)c(N)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is SFCYJAZBOBLYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-12-4-6-13(7-5-12)10-19-14-8-11(2)16(18)15(9-14)17(20)21/h4-9,19H,3,10,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid?
2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 106899340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).