2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid

C12H15N3O2 — CID 115546069

IUPAC2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CC#N)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H15N3O2/c1-8(6-7-13)15(2)10-5-3-4-9(11(10)14)12(16)17/h3-5,8H,6,14H2,1-2H3,(H,16,17)
InChIKeyPCOCUELWQVHJDI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.71
Rot. Bonds4

About 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid

2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid (PubChem CID 115546069) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
PubChem CID115546069
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CC#N)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H15N3O2/c1-8(6-7-13)15(2)10-5-3-4-9(11(10)14)12(16)17/h3-5,8H,6,14H2,1-2H3,(H,16,17)
InChIKeyPCOCUELWQVHJDI-UHFFFAOYSA-N
XLogP1.71
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
4-[1-cyanopropan-2-yl(methyl)amino]quinoline-3-carboxylic acid
CID 63228175
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid (CID 115546069) is 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid is CC(CC#N)N(C)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The InChIKey is PCOCUELWQVHJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(6-7-13)15(2)10-5-3-4-9(11(10)14)12(16)17/h3-5,8H,6,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 115546069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).