2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile

C13H25N3 — CID 61006060

IUPAC2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C13H25N3/c1-12(2)5-6-13(3,11-14)16-9-4-7-15-8-10-16/h12,15H,4-10H2,1-3H3
InChIKeyFOAZALMPDFHLEJ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile

2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile (PubChem CID 61006060) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile
PubChem CID61006060
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C13H25N3/c1-12(2)5-6-13(3,11-14)16-9-4-7-15-8-10-16/h12,15H,4-10H2,1-3H3
InChIKeyFOAZALMPDFHLEJ-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.00
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)-2,5-dimethylhexanenitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile (CID 61006060) is 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile is CC(C)CCC(C)(C#N)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile?
The InChIKey is FOAZALMPDFHLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-12(2)5-6-13(3,11-14)16-9-4-7-15-8-10-16/h12,15H,4-10H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile?
2-(1,4-diazepan-1-yl)-2,5-dimethylhexanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 4 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)-2,5-dimethylhexanenitrile is sourced from PubChem (CID 61006060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).