3-(cyclohex-3-en-1-ylmethylamino)benzonitrile

C14H16N2 — CID 43201265

IUPAC3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2CC=CCC2)c1
InChIInChI=1S/C14H16N2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-2,4,7-9,12,16H,3,5-6,11H2
InChIKeyONEKIYFJBKSJHN-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.33
Rot. Bonds3

About 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile

3-(cyclohex-3-en-1-ylmethylamino)benzonitrile (PubChem CID 43201265) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
PubChem CID43201265
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2CC=CCC2)c1
InChIInChI=1S/C14H16N2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-2,4,7-9,12,16H,3,5-6,11H2
InChIKeyONEKIYFJBKSJHN-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
N-(cyclohex-3-en-1-ylmethyl)-3-(tetrazol-1-yl)aniline
CID 43683913
3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
1-[3-(cyclohex-3-en-1-ylmethylamino)phenyl]pyrrolidin-2-one
CID 43205667
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
2,6-dibromo-N-(cyclohex-3-en-1-ylmethyl)aniline
CID 107597677
N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophen-5-amine
CID 43687653
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
CID 43680365
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
N-(cyclohex-3-en-1-ylmethyl)-4-methoxy-3-methylaniline
CID 61059642

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile (CID 43201265) is 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile is N#Cc1cccc(NCC2CC=CCC2)c1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile?
The InChIKey is ONEKIYFJBKSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-2,4,7-9,12,16H,3,5-6,11H2.
What are the key properties of 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile?
3-(cyclohex-3-en-1-ylmethylamino)benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylamino)benzonitrile is sourced from PubChem (CID 43201265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).