2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile

C15H18N2 — CID 170945175

IUPAC2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile
SMILESCc1ccc(CNC2=C(C#N)CCCC2)cc1
InChIInChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)11-17-15-5-3-2-4-14(15)10-16/h6-9,17H,2-5,11H2,1H3
InChIKeyHVBVQGIVVFEZFP-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.44
Rot. Bonds3

About 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile

2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile (PubChem CID 170945175) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile
PubChem CID170945175
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile
SMILESCc1ccc(CNC2=C(C#N)CCCC2)cc1
InChIInChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)11-17-15-5-3-2-4-14(15)10-16/h6-9,17H,2-5,11H2,1H3
InChIKeyHVBVQGIVVFEZFP-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile (CID 170945175) is 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile is Cc1ccc(CNC2=C(C#N)CCCC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile?
The InChIKey is HVBVQGIVVFEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)11-17-15-5-3-2-4-14(15)10-16/h6-9,17H,2-5,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile?
2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]cyclohexene-1-carbonitrile is sourced from PubChem (CID 170945175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).