6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile

C16H30N2O — CID 106709283

IUPAC6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile
SMILESCC1CCC(CO)(NCCCCC(C)(C)C#N)CC1
InChIInChI=1S/C16H30N2O/c1-14-6-9-16(13-19,10-7-14)18-11-5-4-8-15(2,3)12-17/h14,18-19H,4-11,13H2,1-3H3
InChIKeyNTGJFSAQEHGAAP-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.24
Rot. Bonds7

About 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile

6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile (PubChem CID 106709283) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile
PubChem CID106709283
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile
SMILESCC1CCC(CO)(NCCCCC(C)(C)C#N)CC1
InChIInChI=1S/C16H30N2O/c1-14-6-9-16(13-19,10-7-14)18-11-5-4-8-15(2,3)12-17/h14,18-19H,4-11,13H2,1-3H3
InChIKeyNTGJFSAQEHGAAP-UHFFFAOYSA-N
XLogP3.24
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-Fluoroethylamino)-4-methylcyclohexyl]methanol
CID 80694194
[1-(3-Fluoropropylamino)-4-methylcyclohexyl]methanol
CID 81106457
3,3,3-Trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile
CID 103367241
[1-(Hexadecylamino)-4,4-dimethylcyclohexyl]methanol
CID 139382323
1-(2-Hydroxyethylamino)-4-methylcyclohexane-1-carbonitrile
CID 28702774
[1-(Heptylamino)-4-methylcyclohexyl]methanol
CID 55086742
[1-(Cyclohexylmethylamino)-4-methylcyclohexyl]methanol
CID 55086887
2-[[1-(Hydroxymethyl)-4-methylcyclohexyl]amino]cyclopentane-1-carbonitrile
CID 55114615
[1-[2-(Diethylamino)ethylamino]-4-methylcyclohexyl]methanol
CID 61048422
[1-(Butan-2-ylamino)-4-methylcyclohexyl]methanol
CID 61048609
[4-Methyl-1-(propan-2-ylamino)cyclohexyl]methanol
CID 61048792
[1-(Ethylamino)-4-propylcyclohexyl]methanol
CID 61048928

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile (CID 106709283) is 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile is CC1CCC(CO)(NCCCCC(C)(C)C#N)CC1.
What is the InChIKey of 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile?
The InChIKey is NTGJFSAQEHGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-14-6-9-16(13-19,10-7-14)18-11-5-4-8-15(2,3)12-17/h14,18-19H,4-11,13H2,1-3H3.
What are the key properties of 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile?
6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile has a molecular weight of 266.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).