2-(1,4-diazepan-1-yl)-2-methyloctanenitrile

C14H27N3 — CID 54889153

IUPAC2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C14H27N3/c1-3-4-5-6-8-14(2,13-15)17-11-7-9-16-10-12-17/h16H,3-12H2,1-2H3
InChIKeyHNOIYHMGVQHJSS-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.53
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile

2-(1,4-diazepan-1-yl)-2-methyloctanenitrile (PubChem CID 54889153) 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-methyloctanenitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
PubChem CID54889153
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C14H27N3/c1-3-4-5-6-8-14(2,13-15)17-11-7-9-16-10-12-17/h16H,3-12H2,1-2H3
InChIKeyHNOIYHMGVQHJSS-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile (CID 54889153) is 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile is CCCCCCC(C)(C#N)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile?
The InChIKey is HNOIYHMGVQHJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-3-4-5-6-8-14(2,13-15)17-11-7-9-16-10-12-17/h16H,3-12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-methyloctanenitrile?
2-(1,4-diazepan-1-yl)-2-methyloctanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.53, 6 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-methyloctanenitrile is sourced from PubChem (CID 54889153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).