2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile

C14H26N2O2 — CID 114266152

IUPAC2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile
SMILESCC(C#N)OCCNCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(10-15)18-9-8-16-11-14(17)6-4-13(2,3)5-7-14/h12,16-17H,4-9,11H2,1-3H3
InChIKeySKNOYEHOLBRSHX-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile

2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile (PubChem CID 114266152) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile
PubChem CID114266152
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile
SMILESCC(C#N)OCCNCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(10-15)18-9-8-16-11-14(17)6-4-13(2,3)5-7-14/h12,16-17H,4-9,11H2,1-3H3
InChIKeySKNOYEHOLBRSHX-UHFFFAOYSA-N
XLogP1.84
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
CID 103367343
1-[(2-methoxyethylamino)methyl]cyclobutan-1-ol
CID 80500939
1-[(2-propoxyethylamino)methyl]cyclobutan-1-ol
CID 106452596
1-[(2-methoxyethylamino)methyl]cyclopentan-1-ol
CID 62773566
4,4-dimethyl-1-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 65117177
1-[(hept-6-enylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 107006902
1-[(3-methoxybutan-2-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113481682
N'-hydroxy-2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethanimidamide
CID 77056852
1-[(2-methoxyethylamino)methyl]-4-methylcyclohexan-1-ol
CID 62773369
4,4-dimethyl-1-(methylaminomethyl)cycloheptan-1-ol
CID 65087135
1-[(2-butoxyethylamino)methyl]cyclopentan-1-ol
CID 65108781
4,4-dimethyl-1-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexan-1-ol
CID 65120554

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile?
The IUPAC name of 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile (CID 114266152) is 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile?
The canonical SMILES for 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile is CC(C#N)OCCNCC1(O)CCC(C)(C)CC1.
What is the InChIKey of 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile?
The InChIKey is SKNOYEHOLBRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(10-15)18-9-8-16-11-14(17)6-4-13(2,3)5-7-14/h12,16-17H,4-9,11H2,1-3H3.
What are the key properties of 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile?
2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile has a molecular weight of 254.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile is sourced from PubChem (CID 114266152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).