2-(benzylamino)-3,3-dimethylbutanenitrile

C13H18N2 — CID 10679630

IUPAC2-(benzylamino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)NCc1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,3)12(9-14)15-10-11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3
InChIKeyNQEXMNYCHAHCKT-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.71
Rot. Bonds3

About 2-(benzylamino)-3,3-dimethylbutanenitrile

2-(benzylamino)-3,3-dimethylbutanenitrile (PubChem CID 10679630) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-(benzylamino)-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(benzylamino)-3,3-dimethylbutanenitrile
PubChem CID10679630
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-(benzylamino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)NCc1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,3)12(9-14)15-10-11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3
InChIKeyNQEXMNYCHAHCKT-UHFFFAOYSA-N
XLogP2.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(benzylamino)propanenitrile
CID 28702462
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
(2S)-2-(benzylamino)-3-ethylpentanenitrile
CID 100926480
2-(benzylamino)-3,3-dimethylbutan-1-ol
CID 54563298
(2R,3R)-2-(benzylamino)-3-phenylbutanenitrile
CID 10755680
2-(benzylamino)-2-(2-methylphenyl)acetonitrile
CID 10490003
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-amino-3-(benzylamino)butanedinitrile
CID 130279575
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(benzylamino)-3,3-dimethylbutanenitrile (CID 10679630) is 2-(benzylamino)-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(benzylamino)-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(benzylamino)-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3,3-dimethylbutanenitrile?
The InChIKey is NQEXMNYCHAHCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-13(2,3)12(9-14)15-10-11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3.
What are the key properties of 2-(benzylamino)-3,3-dimethylbutanenitrile?
2-(benzylamino)-3,3-dimethylbutanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3,3-dimethylbutanenitrile is sourced from PubChem (CID 10679630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).