3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid

C16H18N2O2 — CID 115935137

IUPAC3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccccc1CNc1c(N)cccc1C(=O)O
InChIInChI=1S/C16H18N2O2/c1-2-11-6-3-4-7-12(11)10-18-15-13(16(19)20)8-5-9-14(15)17/h3-9,18H,2,10,17H2,1H3,(H,19,20)
InChIKeyWXFHNSUHAUMNDS-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.14
Rot. Bonds5

About 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid

3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid (PubChem CID 115935137) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
PubChem CID115935137
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccccc1CNc1c(N)cccc1C(=O)O
InChIInChI=1S/C16H18N2O2/c1-2-11-6-3-4-7-12(11)10-18-15-13(16(19)20)8-5-9-14(15)17/h3-9,18H,2,10,17H2,1H3,(H,19,20)
InChIKeyWXFHNSUHAUMNDS-UHFFFAOYSA-N
XLogP3.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.14
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

3-chloro-2-N-[(2-ethylphenyl)methyl]benzene-1,2-diamine
CID 64680255
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 112578662
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid (CID 115935137) is 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid is CCc1ccccc1CNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid?
The InChIKey is WXFHNSUHAUMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-11-6-3-4-7-12(11)10-18-15-13(16(19)20)8-5-9-14(15)17/h3-9,18H,2,10,17H2,1H3,(H,19,20).
What are the key properties of 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid?
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 115935137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).