4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile

C14H27N3 — CID 64697350

IUPAC4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)N1CCCCCC1
InChIInChI=1S/C14H27N3/c1-4-16-14(3,12-15)11-13(2)17-9-7-5-6-8-10-17/h13,16H,4-11H2,1-3H3
InChIKeyTZUSHOMBRYYWDV-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.53
Rot. Bonds5

About 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile

4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 64697350) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile
PubChem CID64697350
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)N1CCCCCC1
InChIInChI=1S/C14H27N3/c1-4-16-14(3,12-15)11-13(2)17-9-7-5-6-8-10-17/h13,16H,4-11H2,1-3H3
InChIKeyTZUSHOMBRYYWDV-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075262
1-Propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075947
1-Ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075996
1-Propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075997
2-(1,4-Diazepan-1-yl)-6,6,6-trifluoro-2-methylhexanenitrile
CID 113533899
2-(4-Aminobutylamino)-2-methylhexanenitrile
CID 19597233
2-(Tert-butylamino)-5,5-dimethylhexanenitrile
CID 20825473
2-(Tert-butylamino)-5-methylhexanenitrile
CID 20825477
2-(Tert-butylamino)-6-(dimethylamino)hexanenitrile
CID 20825481
3-(Tert-butylamino)-1-methylazepane-3-carbonitrile
CID 22972975
4-(Tert-butylamino)-1-methylazepane-4-carbonitrile
CID 22972978
1-Methyl-4-(methylamino)azepane-4-carbonitrile
CID 65074999

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile (CID 64697350) is 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CC(C)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is TZUSHOMBRYYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-4-16-14(3,12-15)11-13(2)17-9-7-5-6-8-10-17/h13,16H,4-11H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile?
4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 64697350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).