4-prop-1-en-2-ylazepane

C9H17N — CID 83262018

IUPAC4-prop-1-en-2-ylazepane
SMILESC=C(C)C1CCCNCC1
InChIInChI=1S/C9H17N/c1-8(2)9-4-3-6-10-7-5-9/h9-10H,1,3-7H2,2H3
InChIKeyULHBFSXAWWZLOY-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.95
Rot. Bonds1

About 4-prop-1-en-2-ylazepane

4-prop-1-en-2-ylazepane (PubChem CID 83262018) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 4-prop-1-en-2-ylazepane.

Molecular Properties

Compound Name4-prop-1-en-2-ylazepane
PubChem CID83262018
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name4-prop-1-en-2-ylazepane
SMILESC=C(C)C1CCCNCC1
InChIInChI=1S/C9H17N/c1-8(2)9-4-3-6-10-7-5-9/h9-10H,1,3-7H2,2H3
InChIKeyULHBFSXAWWZLOY-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-azepane-4-carboxylic acid
CID 59261053
methyl (4R)-azepane-4-carboxylate
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1-piperidin-4-ylethanone
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1-(azepan-4-yl)-2-methylsulfanylethanone
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4-[(E)-but-2-en-2-yl]piperidine
CID 134286079
4-methyl-1-piperidin-4-ylpent-4-en-1-one
CID 114477846
1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol;morpholine
CID 142087273
1-(azepan-4-yl)-2-(diethylamino)ethanone
CID 115007037
4-methyl-1-piperidin-3-ylpent-4-en-1-one
CID 114477848
3-(1-cyclohexylethenyl)pyrrolidine
CID 89257061
4-chloroazepane
CID 21287479
N-(2-methylprop-2-enoyl)piperidine-3-carboxamide
CID 176884456

Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-ylazepane?
The IUPAC name of 4-prop-1-en-2-ylazepane (CID 83262018) is 4-prop-1-en-2-ylazepane.
What is the SMILES notation for 4-prop-1-en-2-ylazepane?
The canonical SMILES for 4-prop-1-en-2-ylazepane is C=C(C)C1CCCNCC1.
What is the InChIKey of 4-prop-1-en-2-ylazepane?
The InChIKey is ULHBFSXAWWZLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8(2)9-4-3-6-10-7-5-9/h9-10H,1,3-7H2,2H3.
What are the key properties of 4-prop-1-en-2-ylazepane?
4-prop-1-en-2-ylazepane has a molecular weight of 139.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-ylazepane is sourced from PubChem (CID 83262018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).