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

C14H21N3 — CID 104712068

IUPAC4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
SMILESCCC(C)CC(C)Nc1cc(C#N)ccc1N
InChIInChI=1S/C14H21N3/c1-4-10(2)7-11(3)17-14-8-12(9-15)5-6-13(14)16/h5-6,8,10-11,17H,4,7,16H2,1-3H3
InChIKeyPZQGWIHDKQBTGE-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.38
Rot. Bonds5

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

4-amino-3-(4-methylhexan-2-ylamino)benzonitrile (PubChem CID 104712068) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
PubChem CID104712068
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
SMILESCCC(C)CC(C)Nc1cc(C#N)ccc1N
InChIInChI=1S/C14H21N3/c1-4-10(2)7-11(3)17-14-8-12(9-15)5-6-13(14)16/h5-6,8,10-11,17H,4,7,16H2,1-3H3
InChIKeyPZQGWIHDKQBTGE-UHFFFAOYSA-N
XLogP3.38
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
CID 104711678
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
4-amino-3-(4-hydroxypentylamino)benzonitrile
CID 106119787

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile?
The IUPAC name of 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile (CID 104712068) is 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile is CCC(C)CC(C)Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile?
The InChIKey is PZQGWIHDKQBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-10(2)7-11(3)17-14-8-12(9-15)5-6-13(14)16/h5-6,8,10-11,17H,4,7,16H2,1-3H3.
What are the key properties of 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile?
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylhexan-2-ylamino)benzonitrile is sourced from PubChem (CID 104712068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).