4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile

C17H22N2 — CID 166627500

IUPAC4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile
SMILESCC1=C(CNc2ccc(C#N)cc2)C(C)(C)CCC1
InChIInChI=1S/C17H22N2/c1-13-5-4-10-17(2,3)16(13)12-19-15-8-6-14(11-18)7-9-15/h6-9,19H,4-5,10,12H2,1-3H3
InChIKeyZHLLBEHBDJKBNE-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.50
Rot. Bonds3

About 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile

4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile (PubChem CID 166627500) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile
PubChem CID166627500
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile
SMILESCC1=C(CNc2ccc(C#N)cc2)C(C)(C)CCC1
InChIInChI=1S/C17H22N2/c1-13-5-4-10-17(2,3)16(13)12-19-15-8-6-14(11-18)7-9-15/h6-9,19H,4-5,10,12H2,1-3H3
InChIKeyZHLLBEHBDJKBNE-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile (CID 166627500) is 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile is CC1=C(CNc2ccc(C#N)cc2)C(C)(C)CCC1.
What is the InChIKey of 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile?
The InChIKey is ZHLLBEHBDJKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-5-4-10-17(2,3)16(13)12-19-15-8-6-14(11-18)7-9-15/h6-9,19H,4-5,10,12H2,1-3H3.
What are the key properties of 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile?
4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile has a molecular weight of 254.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6,6-trimethylcyclohexen-1-yl)methylamino]benzonitrile is sourced from PubChem (CID 166627500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).