2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile

C14H16N2 — CID 138522849

IUPAC2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
SMILESN#CCC1C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C14H16N2/c15-7-6-12-13-9-16(10-14(12)13)8-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2
InChIKeyKOKVEEYETYCXMM-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.28
Rot. Bonds3

About 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile

2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile (PubChem CID 138522849) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
PubChem CID138522849
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
SMILESN#CCC1C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C14H16N2/c15-7-6-12-13-9-16(10-14(12)13)8-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2
InChIKeyKOKVEEYETYCXMM-UHFFFAOYSA-N
XLogP2.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
1-benzylazetidine-3-carbonitrile
CID 19814762
1-benzylpiperidine-3-carbonitrile
CID 22931257
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096
(6S)-3-benzyl-7-ethyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 174034273
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile?
The IUPAC name of 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile (CID 138522849) is 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile.
What is the SMILES notation for 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile?
The canonical SMILES for 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile is N#CCC1C2CN(Cc3ccccc3)CC12.
What is the InChIKey of 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile?
The InChIKey is KOKVEEYETYCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-7-6-12-13-9-16(10-14(12)13)8-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2.
What are the key properties of 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile?
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile is sourced from PubChem (CID 138522849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).