4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile

C15H28N2O — CID 114341989

IUPAC4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOC1CCC(C)(C)CC1
InChIInChI=1S/C15H28N2O/c1-12(2)17-13(11-16)7-10-18-14-5-8-15(3,4)9-6-14/h12-14,17H,5-10H2,1-4H3
InChIKeyKYEIPHAXRQJHCQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.25
Rot. Bonds6

About 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile

4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile (PubChem CID 114341989) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile
PubChem CID114341989
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOC1CCC(C)(C)CC1
InChIInChI=1S/C15H28N2O/c1-12(2)17-13(11-16)7-10-18-14-5-8-15(3,4)9-6-14/h12-14,17H,5-10H2,1-4H3
InChIKeyKYEIPHAXRQJHCQ-UHFFFAOYSA-N
XLogP3.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
CID 63055085
4-cyclopentyloxy-2-(methylamino)butanenitrile
CID 63030165
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 114342050
4-heptoxy-2-(propan-2-ylamino)butanenitrile
CID 63029359
4-methoxy-2-(propan-2-ylamino)butanenitrile
CID 63028987
4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028578
4-cyclopentyloxy-2-(cyclopropylamino)butanenitrile
CID 63030163
4-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610
5-(4,4-dimethylcyclohexyl)oxy-N-propan-2-ylpentan-1-amine
CID 114342406
4-(oxolan-3-ylmethoxy)-2-(propan-2-ylamino)butanenitrile
CID 63055439
4-pentan-2-yloxy-2-(propan-2-ylamino)butanenitrile
CID 102983485
3-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile
CID 64746384

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile (CID 114341989) is 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCOC1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile?
The InChIKey is KYEIPHAXRQJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-12(2)17-13(11-16)7-10-18-14-5-8-15(3,4)9-6-14/h12-14,17H,5-10H2,1-4H3.
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile?
4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile has a molecular weight of 252.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 114341989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).