3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

C13H16N2 — CID 102816849

IUPAC3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-13(2)6-7-15(10-13)12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3
InChIKeyVTKRMEOBNQYNQO-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.79
Rot. Bonds1

About 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 102816849) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID102816849
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H16N2/c1-13(2)6-7-15(10-13)12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3
InChIKeyVTKRMEOBNQYNQO-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-m-toluidine
CID 8488
N,N-diethyl-m-toluidine
CID 66679
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
p-(Dimethylamino)cinnamonitrile
CID 5374281
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
3-(Pyrrolidin-1-ylmethyl)aniline
CID 1096407
N-Benzyl-N-ethyl-m-toluidine
CID 67076
Benzenamine, 3-methyl-4-(1-pyrrolidinyl)-, hydrochloride (1:1)
CID 109673
2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736
2-Piperidin-1-yl-benzonitrile
CID 2774355
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 102816849) is 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1(C)CCN(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is VTKRMEOBNQYNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2)6-7-15(10-13)12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3.
What are the key properties of 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 102816849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).