3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid

C12H15N3O2 — CID 63228412

IUPAC3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CC#N)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H15N3O2/c1-8(5-6-13)15(2)11-4-3-9(12(16)17)7-10(11)14/h3-4,7-8H,5,14H2,1-2H3,(H,16,17)
InChIKeyQEPIPISHASXOIP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid

3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid (PubChem CID 63228412) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
PubChem CID63228412
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CC#N)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H15N3O2/c1-8(5-6-13)15(2)11-4-3-9(12(16)17)7-10(11)14/h3-4,7-8H,5,14H2,1-2H3,(H,16,17)
InChIKeyQEPIPISHASXOIP-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

3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
CID 63223019
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid (CID 63228412) is 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid is CC(CC#N)N(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
The InChIKey is QEPIPISHASXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(5-6-13)15(2)11-4-3-9(12(16)17)7-10(11)14/h3-4,7-8H,5,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid?
3-amino-4-[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 3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 63228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).