2-amino-4-(N,3-dimethylanilino)butanenitrile

C12H17N3 — CID 63027364

IUPAC2-amino-4-(N,3-dimethylanilino)butanenitrile
SMILESCc1cccc(N(C)CCC(N)C#N)c1
InChIInChI=1S/C12H17N3/c1-10-4-3-5-12(8-10)15(2)7-6-11(14)9-13/h3-5,8,11H,6-7,14H2,1-2H3
InChIKeyZPECEJYCNGSACG-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-4-(N,3-dimethylanilino)butanenitrile

2-amino-4-(N,3-dimethylanilino)butanenitrile (PubChem CID 63027364) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-amino-4-(N,3-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(N,3-dimethylanilino)butanenitrile
PubChem CID63027364
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-amino-4-(N,3-dimethylanilino)butanenitrile
SMILESCc1cccc(N(C)CCC(N)C#N)c1
InChIInChI=1S/C12H17N3/c1-10-4-3-5-12(8-10)15(2)7-6-11(14)9-13/h3-5,8,11H,6-7,14H2,1-2H3
InChIKeyZPECEJYCNGSACG-UHFFFAOYSA-N
XLogP1.67
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-(N,3-dimethylanilino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N,3-dimethylanilino)butanenitrile?
The IUPAC name of 2-amino-4-(N,3-dimethylanilino)butanenitrile (CID 63027364) is 2-amino-4-(N,3-dimethylanilino)butanenitrile.
What is the SMILES notation for 2-amino-4-(N,3-dimethylanilino)butanenitrile?
The canonical SMILES for 2-amino-4-(N,3-dimethylanilino)butanenitrile is Cc1cccc(N(C)CCC(N)C#N)c1.
What is the InChIKey of 2-amino-4-(N,3-dimethylanilino)butanenitrile?
The InChIKey is ZPECEJYCNGSACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10-4-3-5-12(8-10)15(2)7-6-11(14)9-13/h3-5,8,11H,6-7,14H2,1-2H3.
What are the key properties of 2-amino-4-(N,3-dimethylanilino)butanenitrile?
2-amino-4-(N,3-dimethylanilino)butanenitrile has a molecular weight of 203.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(N,3-dimethylanilino)butanenitrile is sourced from PubChem (CID 63027364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).