4-(1-methyl-1,4-diazepan-2-yl)butanenitrile

C10H19N3 — CID 141318234

IUPAC4-(1-methyl-1,4-diazepan-2-yl)butanenitrile
SMILESCN1CCCNCC1CCCC#N
InChIInChI=1S/C10H19N3/c1-13-8-4-7-12-9-10(13)5-2-3-6-11/h10,12H,2-5,7-9H2,1H3
InChIKeyGUSFHWIQCHEYQT-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.97
Rot. Bonds3

About 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile

4-(1-methyl-1,4-diazepan-2-yl)butanenitrile (PubChem CID 141318234) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1-methyl-1,4-diazepan-2-yl)butanenitrile
PubChem CID141318234
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name4-(1-methyl-1,4-diazepan-2-yl)butanenitrile
SMILESCN1CCCNCC1CCCC#N
InChIInChI=1S/C10H19N3/c1-13-8-4-7-12-9-10(13)5-2-3-6-11/h10,12H,2-5,7-9H2,1H3
InChIKeyGUSFHWIQCHEYQT-UHFFFAOYSA-N
XLogP0.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.97
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 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile?
The IUPAC name of 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile (CID 141318234) is 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile.
What is the SMILES notation for 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile?
The canonical SMILES for 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile is CN1CCCNCC1CCCC#N.
What is the InChIKey of 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile?
The InChIKey is GUSFHWIQCHEYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-13-8-4-7-12-9-10(13)5-2-3-6-11/h10,12H,2-5,7-9H2,1H3.
What are the key properties of 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile?
4-(1-methyl-1,4-diazepan-2-yl)butanenitrile has a molecular weight of 181.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-1,4-diazepan-2-yl)butanenitrile is sourced from PubChem (CID 141318234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).