3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid

C17H20N2O2 — CID 63119000

IUPAC3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCCN(Cc1ccc(C)cc1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H20N2O2/c1-3-19(11-13-6-4-12(2)5-7-13)16-9-8-14(17(20)21)10-15(16)18/h4-10H,3,11,18H2,1-2H3,(H,20,21)
InChIKeyNLRHZXRGKHYHPY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.30
Rot. Bonds5

About 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid

3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid (PubChem CID 63119000) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
PubChem CID63119000
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCCN(Cc1ccc(C)cc1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H20N2O2/c1-3-19(11-13-6-4-12(2)5-7-13)16-9-8-14(17(20)21)10-15(16)18/h4-10H,3,11,18H2,1-2H3,(H,20,21)
InChIKeyNLRHZXRGKHYHPY-UHFFFAOYSA-N
XLogP3.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
CID 107043710
5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
CID 178047347
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
[3-amino-4-(diethylamino)phenyl]-(2,5-dimethylphenyl)methanone
CID 39407093
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid (CID 63119000) is 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid is CCN(Cc1ccc(C)cc1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The InChIKey is NLRHZXRGKHYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-19(11-13-6-4-12(2)5-7-13)16-9-8-14(17(20)21)10-15(16)18/h4-10H,3,11,18H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid?
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 63119000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).