2,2-bis(prop-2-enyl)azepane

C12H21N — CID 10487593

IUPAC2,2-bis(prop-2-enyl)azepane
SMILESC=CCC1(CC=C)CCCCCN1
InChIInChI=1S/C12H21N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3-4,13H,1-2,5-11H2
InChIKeyYVYBESOVWWPFQC-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.04
Rot. Bonds4

About 2,2-bis(prop-2-enyl)azepane

2,2-bis(prop-2-enyl)azepane (PubChem CID 10487593) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)azepane.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)azepane
PubChem CID10487593
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,2-bis(prop-2-enyl)azepane
SMILESC=CCC1(CC=C)CCCCCN1
InChIInChI=1S/C12H21N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3-4,13H,1-2,5-11H2
InChIKeyYVYBESOVWWPFQC-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)azepane?
The IUPAC name of 2,2-bis(prop-2-enyl)azepane (CID 10487593) is 2,2-bis(prop-2-enyl)azepane.
What is the SMILES notation for 2,2-bis(prop-2-enyl)azepane?
The canonical SMILES for 2,2-bis(prop-2-enyl)azepane is C=CCC1(CC=C)CCCCCN1.
What is the InChIKey of 2,2-bis(prop-2-enyl)azepane?
The InChIKey is YVYBESOVWWPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3-4,13H,1-2,5-11H2.
What are the key properties of 2,2-bis(prop-2-enyl)azepane?
2,2-bis(prop-2-enyl)azepane has a molecular weight of 179.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)azepane is sourced from PubChem (CID 10487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).