3-(2,3-dimethylbutylamino)benzonitrile

C13H18N2 — CID 102816588

IUPAC3-(2,3-dimethylbutylamino)benzonitrile
SMILESCC(C)C(C)CNc1cccc(C#N)c1
InChIInChI=1S/C13H18N2/c1-10(2)11(3)9-15-13-6-4-5-12(7-13)8-14/h4-7,10-11,15H,9H2,1-3H3
InChIKeyLAIBVFKDNFVISC-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.26
Rot. Bonds4

About 3-(2,3-dimethylbutylamino)benzonitrile

3-(2,3-dimethylbutylamino)benzonitrile (PubChem CID 102816588) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-(2,3-dimethylbutylamino)benzonitrile
PubChem CID102816588
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(2,3-dimethylbutylamino)benzonitrile
SMILESCC(C)C(C)CNc1cccc(C#N)c1
InChIInChI=1S/C13H18N2/c1-10(2)11(3)9-15-13-6-4-5-12(7-13)8-14/h4-7,10-11,15H,9H2,1-3H3
InChIKeyLAIBVFKDNFVISC-UHFFFAOYSA-N
XLogP3.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
4-(2,3-dimethylbutylamino)pyridine-2-carbonitrile
CID 64596884
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutylamino)benzonitrile?
The IUPAC name of 3-(2,3-dimethylbutylamino)benzonitrile (CID 102816588) is 3-(2,3-dimethylbutylamino)benzonitrile.
What is the SMILES notation for 3-(2,3-dimethylbutylamino)benzonitrile?
The canonical SMILES for 3-(2,3-dimethylbutylamino)benzonitrile is CC(C)C(C)CNc1cccc(C#N)c1.
What is the InChIKey of 3-(2,3-dimethylbutylamino)benzonitrile?
The InChIKey is LAIBVFKDNFVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)11(3)9-15-13-6-4-5-12(7-13)8-14/h4-7,10-11,15H,9H2,1-3H3.
What are the key properties of 3-(2,3-dimethylbutylamino)benzonitrile?
3-(2,3-dimethylbutylamino)benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylamino)benzonitrile is sourced from PubChem (CID 102816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).