4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile

C15H29N3 — CID 117039629

IUPAC4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCC(N(C)CCC(C)(C)C)CC1
InChIInChI=1S/C15H29N3/c1-14(2,3)10-11-18(5)13-6-8-15(12-16,17-4)9-7-13/h13,17H,6-11H2,1-5H3
InChIKeyDBAOTFYFFNFQKW-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.78
Rot. Bonds4

About 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile

4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 117039629) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID117039629
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCC(N(C)CCC(C)(C)C)CC1
InChIInChI=1S/C15H29N3/c1-14(2,3)10-11-18(5)13-6-8-15(12-16,17-4)9-7-13/h13,17H,6-11H2,1-5H3
InChIKeyDBAOTFYFFNFQKW-UHFFFAOYSA-N
XLogP2.78
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,2-dimethylpropyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
CID 117039611
1-(methylamino)-4-[methyl(4-methylpentyl)amino]cyclohexane-1-carbonitrile
CID 117039628
3-[butyl(methyl)amino]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79638526
4-N-(3,3-dimethylbutyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79122136
1-(methylamino)-4-[methyl(oxan-4-yl)amino]cyclohexane-1-carbonitrile
CID 117039603
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79639666
4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile
CID 117039585
1-(methylamino)-3-[methyl-[(2-methylcyclopropyl)methyl]amino]cyclopentane-1-carbonitrile
CID 79638581
4-ethyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 43115038
3-[methyl(3,3,3-trifluoropropyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79638442
4-methyl-1-(methylamino)cyclohexane-1-carbonitrile;hydrochloride
CID 74889891
1-(methylamino)-4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carbonitrile
CID 117039597

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile (CID 117039629) is 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCC(N(C)CCC(C)(C)C)CC1.
What is the InChIKey of 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is DBAOTFYFFNFQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-14(2,3)10-11-18(5)13-6-8-15(12-16,17-4)9-7-13/h13,17H,6-11H2,1-5H3.
What are the key properties of 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 251.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 117039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).