1-benzylazetidine-3-carbonitrile

C11H12N2 — CID 19814762

IUPAC1-benzylazetidine-3-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)C1
InChIInChI=1S/C11H12N2/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyJWARBUNVUNGRQE-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.64
Rot. Bonds2

About 1-benzylazetidine-3-carbonitrile

1-benzylazetidine-3-carbonitrile (PubChem CID 19814762) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-benzylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzylazetidine-3-carbonitrile
PubChem CID19814762
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1-benzylazetidine-3-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)C1
InChIInChI=1S/C11H12N2/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyJWARBUNVUNGRQE-UHFFFAOYSA-N
XLogP1.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzylazetidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzylpiperidine-3-carbonitrile
CID 22931257
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096
1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
CID 91837142
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R)-1-benzyl-3-ethylpiperidine-4-carbonitrile
CID 178171793

Frequently Asked Questions

What is the IUPAC name of 1-benzylazetidine-3-carbonitrile?
The IUPAC name of 1-benzylazetidine-3-carbonitrile (CID 19814762) is 1-benzylazetidine-3-carbonitrile.
What is the SMILES notation for 1-benzylazetidine-3-carbonitrile?
The canonical SMILES for 1-benzylazetidine-3-carbonitrile is N#CC1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylazetidine-3-carbonitrile?
The InChIKey is JWARBUNVUNGRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10/h1-5,11H,7-9H2.
What are the key properties of 1-benzylazetidine-3-carbonitrile?
1-benzylazetidine-3-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazetidine-3-carbonitrile is sourced from PubChem (CID 19814762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).