4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile

C19H34N2 — CID 104689861

IUPAC4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCCCN1C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C19H34N2/c1-5-17-9-7-6-8-12-21(17)18-13-16(19(2,3)4)11-10-15(18)14-20/h15-18H,5-13H2,1-4H3
InChIKeyQBVHIQNUPHMVLX-UHFFFAOYSA-N
MW290.50 g/mol
LogP5.00
Rot. Bonds2

About 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile (PubChem CID 104689861) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile
PubChem CID104689861
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCCCN1C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C19H34N2/c1-5-17-9-7-6-8-12-21(17)18-13-16(19(2,3)4)11-10-15(18)14-20/h15-18H,5-13H2,1-4H3
InChIKeyQBVHIQNUPHMVLX-UHFFFAOYSA-N
XLogP5.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile (CID 104689861) is 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile is CCC1CCCCCN1C1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is QBVHIQNUPHMVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-5-17-9-7-6-8-12-21(17)18-13-16(19(2,3)4)11-10-15(18)14-20/h15-18H,5-13H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 290.50 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-ethylazepan-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 104689861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).