3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile

C17H22N2 — CID 103276720

IUPAC3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
SMILESCC1=CC(C)CC(CNc2cc(C#N)ccc2C)C1
InChIInChI=1S/C17H22N2/c1-12-6-13(2)8-16(7-12)11-19-17-9-15(10-18)5-4-14(17)3/h4-6,9,12,16,19H,7-8,11H2,1-3H3
InChIKeyFULKCZKIIMJJRC-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.27
Rot. Bonds3

About 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile

3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile (PubChem CID 103276720) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
PubChem CID103276720
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
SMILESCC1=CC(C)CC(CNc2cc(C#N)ccc2C)C1
InChIInChI=1S/C17H22N2/c1-12-6-13(2)8-16(7-12)11-19-17-9-15(10-18)5-4-14(17)3/h4-6,9,12,16,19H,7-8,11H2,1-3H3
InChIKeyFULKCZKIIMJJRC-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276270
2,5-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276449
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline
CID 103276631
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile
CID 80562351
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2-methoxyethyl)aniline
CID 103277161
4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline
CID 114259615
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 103276646

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile (CID 103276720) is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile is CC1=CC(C)CC(CNc2cc(C#N)ccc2C)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile?
The InChIKey is FULKCZKIIMJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12-6-13(2)8-16(7-12)11-19-17-9-15(10-18)5-4-14(17)3/h4-6,9,12,16,19H,7-8,11H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile?
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile has a molecular weight of 254.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 103276720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).