2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile

C14H27N3 — CID 54889176

IUPAC2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)N1CCCNCC1
InChIInChI=1S/C14H27N3/c1-4-13(3)11-14(5-2,12-15)17-9-6-7-16-8-10-17/h13,16H,4-11H2,1-3H3
InChIKeyUTXMAPAVLBMALO-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.39
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile

2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile (PubChem CID 54889176) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile
PubChem CID54889176
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)N1CCCNCC1
InChIInChI=1S/C14H27N3/c1-4-13(3)11-14(5-2,12-15)17-9-6-7-16-8-10-17/h13,16H,4-11H2,1-3H3
InChIKeyUTXMAPAVLBMALO-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile (CID 54889176) is 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile is CCC(C)CC(C#N)(CC)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile?
The InChIKey is UTXMAPAVLBMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-4-13(3)11-14(5-2,12-15)17-9-6-7-16-8-10-17/h13,16H,4-11H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile?
2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexanenitrile is sourced from PubChem (CID 54889176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).