2-prop-2-enyl-(313C)1,4-diazepane

C8H16N2 — CID 173137374

IUPAC2-prop-2-enyl-(313C)1,4-diazepane
SMILESC=CCC1[13CH2]NCCCN1
InChIInChI=1S/C8H16N2/c1-2-4-8-7-9-5-3-6-10-8/h2,8-10H,1,3-7H2/i7+1
InChIKeyQNUOGJJRKARWPQ-CDYZYAPPSA-N
MW141.22 g/mol
LogP0.51
Rot. Bonds2

About 2-prop-2-enyl-(313C)1,4-diazepane

2-prop-2-enyl-(313C)1,4-diazepane (PubChem CID 173137374) has the molecular formula C8H16N2 and a molecular weight of 141.22 g/mol. Its IUPAC name is 2-prop-2-enyl-(313C)1,4-diazepane.

Molecular Properties

Compound Name2-prop-2-enyl-(313C)1,4-diazepane
PubChem CID173137374
Molecular FormulaC8H16N2
Molecular Weight141.22 g/mol
Exact Mass141.13
IUPAC Name2-prop-2-enyl-(313C)1,4-diazepane
SMILESC=CCC1[13CH2]NCCCN1
InChIInChI=1S/C8H16N2/c1-2-4-8-7-9-5-3-6-10-8/h2,8-10H,1,3-7H2/i7+1
InChIKeyQNUOGJJRKARWPQ-CDYZYAPPSA-N
XLogP0.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-prop-2-enyl-(313C)1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-(313C)1,4-diazepane?
The IUPAC name of 2-prop-2-enyl-(313C)1,4-diazepane (CID 173137374) is 2-prop-2-enyl-(313C)1,4-diazepane.
What is the SMILES notation for 2-prop-2-enyl-(313C)1,4-diazepane?
The canonical SMILES for 2-prop-2-enyl-(313C)1,4-diazepane is C=CCC1[13CH2]NCCCN1.
What is the InChIKey of 2-prop-2-enyl-(313C)1,4-diazepane?
The InChIKey is QNUOGJJRKARWPQ-CDYZYAPPSA-N. The full InChI is InChI=1S/C8H16N2/c1-2-4-8-7-9-5-3-6-10-8/h2,8-10H,1,3-7H2/i7+1.
What are the key properties of 2-prop-2-enyl-(313C)1,4-diazepane?
2-prop-2-enyl-(313C)1,4-diazepane has a molecular weight of 141.22 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-(313C)1,4-diazepane is sourced from PubChem (CID 173137374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).