4-prop-2-ynylazepane

C9H15N — CID 83261379

IUPAC4-prop-2-ynylazepane
SMILESC#CCC1CCCNCC1
InChIInChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h1,9-10H,3-8H2
InChIKeyLVCPXEAYSQZCPM-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.40
Rot. Bonds1

About 4-prop-2-ynylazepane

4-prop-2-ynylazepane (PubChem CID 83261379) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 4-prop-2-ynylazepane.

Molecular Properties

Compound Name4-prop-2-ynylazepane
PubChem CID83261379
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name4-prop-2-ynylazepane
SMILESC#CCC1CCCNCC1
InChIInChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h1,9-10H,3-8H2
InChIKeyLVCPXEAYSQZCPM-UHFFFAOYSA-N
XLogP1.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynylazepane with MolForge

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

Launch Full Analysis

Related Compounds

4-pent-4-ynylazepane
CID 130770981
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
azepan-4-amine;dihydrochloride
CID 118989390
1-piperidin-4-ylpent-4-yn-2-one
CID 116559802
4-(methylsulfonylmethyl)azepane
CID 170910432
bis(azepan-4-ylmethoxy)-oxophosphanium
CID 175450860
4-(propan-2-ylsulfanylmethyl)azepane
CID 115070841
4-[(1-methylcyclopentyl)methyl]azepane
CID 130578718
4-(piperidin-4-ylmethyl)piperidine
CID 14123199
4-chloroazepane
CID 21287479
piperidin-4-amine;piperidine
CID 172695620
piperidin-3-ylmethanol
CID 161361606

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylazepane?
The IUPAC name of 4-prop-2-ynylazepane (CID 83261379) is 4-prop-2-ynylazepane.
What is the SMILES notation for 4-prop-2-ynylazepane?
The canonical SMILES for 4-prop-2-ynylazepane is C#CCC1CCCNCC1.
What is the InChIKey of 4-prop-2-ynylazepane?
The InChIKey is LVCPXEAYSQZCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h1,9-10H,3-8H2.
What are the key properties of 4-prop-2-ynylazepane?
4-prop-2-ynylazepane has a molecular weight of 137.23 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylazepane is sourced from PubChem (CID 83261379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).