4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile

C14H26N2O — CID 103966347

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1(CO)CCCCC1
InChIInChI=1S/C14H26N2O/c1-13(2,10-15)8-9-16-11-14(12-17)6-4-3-5-7-14/h16-17H,3-9,11-12H2,1-2H3
InChIKeyHRHAWABZCKYTBM-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.46
Rot. Bonds6

About 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile

4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile (PubChem CID 103966347) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile
PubChem CID103966347
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1(CO)CCCCC1
InChIInChI=1S/C14H26N2O/c1-13(2,10-15)8-9-16-11-14(12-17)6-4-3-5-7-14/h16-17H,3-9,11-12H2,1-2H3
InChIKeyHRHAWABZCKYTBM-UHFFFAOYSA-N
XLogP2.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.46
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-[[(3-methoxy-3-methylbutyl)amino]methyl]cyclopentyl]methanol
CID 103033509
[1-[[2-[(2-methylpropan-2-yl)oxy]ethylamino]methyl]cyclohexyl]methanol
CID 113359626
4-[[1-(hydroxymethyl)cyclopentyl]methylamino]butanenitrile
CID 115359670
[1-[(3-methylsulfanylpropylamino)methyl]cyclohexyl]methanol
CID 81418639
[1-[(2-cyclopropylethylamino)methyl]cyclohexyl]methanol
CID 81419373
[1-[(but-3-enylamino)methyl]cyclohexyl]methanol
CID 103966311
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
CID 103263101
2-cyano-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbutanamide
CID 113359686
1-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]cycloheptan-1-ol
CID 115359618
2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile
CID 80721565
2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile
CID 81400328
[1-[(hexylamino)methyl]cyclopentyl]methanol
CID 115358683

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile (CID 103966347) is 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCC1(CO)CCCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile?
The InChIKey is HRHAWABZCKYTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,10-15)8-9-16-11-14(12-17)6-4-3-5-7-14/h16-17H,3-9,11-12H2,1-2H3.
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile?
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile has a molecular weight of 238.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 103966347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).