2-amino-3-[4-(cyanomethyl)anilino]benzoic acid

C15H13N3O2 — CID 115545834

IUPAC2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
SMILESN#CCc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C15H13N3O2/c16-9-8-10-4-6-11(7-5-10)18-13-3-1-2-12(14(13)17)15(19)20/h1-7,18H,8,17H2,(H,19,20)
InChIKeyJUPWFHAELFAHGE-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.78
Rot. Bonds4

About 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid

2-amino-3-[4-(cyanomethyl)anilino]benzoic acid (PubChem CID 115545834) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
PubChem CID115545834
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
SMILESN#CCc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C15H13N3O2/c16-9-8-10-4-6-11(7-5-10)18-13-3-1-2-12(14(13)17)15(19)20/h1-7,18H,8,17H2,(H,19,20)
InChIKeyJUPWFHAELFAHGE-UHFFFAOYSA-N
XLogP2.78
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
2-amino-3-(4-ethylanilino)benzamide
CID 113332480
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide
CID 62303049
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-amino-3-(3-carbamoylanilino)benzoic acid
CID 107809791
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid?
The IUPAC name of 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid (CID 115545834) is 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid.
What is the SMILES notation for 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid?
The canonical SMILES for 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid is N#CCc1ccc(Nc2cccc(C(=O)O)c2N)cc1.
What is the InChIKey of 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid?
The InChIKey is JUPWFHAELFAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-9-8-10-4-6-11(7-5-10)18-13-3-1-2-12(14(13)17)15(19)20/h1-7,18H,8,17H2,(H,19,20).
What are the key properties of 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid?
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(cyanomethyl)anilino]benzoic acid is sourced from PubChem (CID 115545834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).