4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile

C17H33N3 — CID 63693484

IUPAC4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(C)CCCN(C)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H33N3/c1-17(2,3)15-9-8-14(13-18)16(12-15)20(6)11-7-10-19(4)5/h14-16H,7-12H2,1-6H3
InChIKeyCZFMAXJJIAVCFK-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.22
Rot. Bonds5

About 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile

4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile (PubChem CID 63693484) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
PubChem CID63693484
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(C)CCCN(C)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H33N3/c1-17(2,3)15-9-8-14(13-18)16(12-15)20(6)11-7-10-19(4)5/h14-16H,7-12H2,1-6H3
InChIKeyCZFMAXJJIAVCFK-UHFFFAOYSA-N
XLogP3.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 81056596
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465
4-tert-butyl-2-[cyclohexylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63513459
2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 62985705
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
4-(2-methylbutan-2-yl)-2-[methyl(3-methylbutyl)amino]cyclohexane-1-carbonitrile
CID 63513627
4-tert-butyl-2-[2-hydroxyethyl(propyl)amino]cyclohexane-1-carbonitrile
CID 61425333
2-[butyl(methyl)amino]-4-ethylcyclohexane-1-carbonitrile
CID 43291631
4-tert-butyl-2-[cyclopropylmethyl(ethyl)amino]cyclohexane-1-carbonitrile
CID 63956800
4-tert-butyl-2-[2-(dimethylamino)ethyl-methylamino]cyclohexan-1-ol
CID 63700984
4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile
CID 115985822

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile (CID 63693484) is 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile is CN(C)CCCN(C)C1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile?
The InChIKey is CZFMAXJJIAVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-17(2,3)15-9-8-14(13-18)16(12-15)20(6)11-7-10-19(4)5/h14-16H,7-12H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile?
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile has a molecular weight of 279.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 63693484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).