1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile

C16H28N2O — CID 79131642

IUPAC1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCCC(C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-3-18-10-5-8-16(19,9-11-18)15(13-17)7-4-6-14(2)12-15/h14,19H,3-12H2,1-2H3
InChIKeyMWIYAVQHSMCOTQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.94
Rot. Bonds2

About 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile

1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79131642) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79131642
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCCC(C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-3-18-10-5-8-16(19,9-11-18)15(13-17)7-4-6-14(2)12-15/h14,19H,3-12H2,1-2H3
InChIKeyMWIYAVQHSMCOTQ-UHFFFAOYSA-N
XLogP2.94
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
CID 103715853
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79132506
3-(1-ethyl-4-hydroxyazepan-4-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338342
4-ethyl-1-(4-hydroxy-1-propylazepan-4-yl)cyclohexane-1-carbonitrile
CID 79123843
1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)-3-methylcyclopentane-1-carbonitrile
CID 79130506
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
CID 79934600
3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
CID 103715854
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
3-ethyl-1-(1-hydroxycyclopentyl)cyclopentane-1-carbonitrile
CID 79129441
tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
CID 79124102
1-ethyl-4-hydroxypiperidine-4-carbonitrile
CID 43436600
1-(4-ethyl-1-hydroxycycloheptyl)cyclobutane-1-carbonitrile
CID 79128942

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile (CID 79131642) is 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile is CCN1CCCC(O)(C2(C#N)CCCC(C)C2)CC1.
What is the InChIKey of 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is MWIYAVQHSMCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-18-10-5-8-16(19,9-11-18)15(13-17)7-4-6-14(2)12-15/h14,19H,3-12H2,1-2H3.
What are the key properties of 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile?
1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).