3-amino-4-(hexan-2-ylamino)benzonitrile

C13H19N3 — CID 62196415

IUPAC3-amino-4-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3/c1-3-4-5-10(2)16-13-7-6-11(9-14)8-12(13)15/h6-8,10,16H,3-5,15H2,1-2H3
InChIKeyZYHMGQFSHMAWCQ-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.13
Rot. Bonds5

About 3-amino-4-(hexan-2-ylamino)benzonitrile

3-amino-4-(hexan-2-ylamino)benzonitrile (PubChem CID 62196415) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-amino-4-(hexan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(hexan-2-ylamino)benzonitrile
PubChem CID62196415
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-amino-4-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3/c1-3-4-5-10(2)16-13-7-6-11(9-14)8-12(13)15/h6-8,10,16H,3-5,15H2,1-2H3
InChIKeyZYHMGQFSHMAWCQ-UHFFFAOYSA-N
XLogP3.13
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-(hexan-2-ylamino)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
N-(2-amino-4-cyanophenyl)butane-1-sulfonamide
CID 78965267
2-(2-amino-4-cyanoanilino)-N-ethyl-N-methylpropanamide
CID 103106779
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(hexan-2-ylamino)benzonitrile?
The IUPAC name of 3-amino-4-(hexan-2-ylamino)benzonitrile (CID 62196415) is 3-amino-4-(hexan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(hexan-2-ylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(hexan-2-ylamino)benzonitrile is CCCCC(C)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(hexan-2-ylamino)benzonitrile?
The InChIKey is ZYHMGQFSHMAWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-4-5-10(2)16-13-7-6-11(9-14)8-12(13)15/h6-8,10,16H,3-5,15H2,1-2H3.
What are the key properties of 3-amino-4-(hexan-2-ylamino)benzonitrile?
3-amino-4-(hexan-2-ylamino)benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(hexan-2-ylamino)benzonitrile is sourced from PubChem (CID 62196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).