4-pent-4-ynylazepane

C11H19N — CID 130770981

IUPAC4-pent-4-ynylazepane
SMILESC#CCCCC1CCCNCC1
InChIInChI=1S/C11H19N/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1,11-12H,3-10H2
InChIKeyFOELEVWODMAFET-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.18
Rot. Bonds3

About 4-pent-4-ynylazepane

4-pent-4-ynylazepane (PubChem CID 130770981) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 4-pent-4-ynylazepane.

Molecular Properties

Compound Name4-pent-4-ynylazepane
PubChem CID130770981
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name4-pent-4-ynylazepane
SMILESC#CCCCC1CCCNCC1
InChIInChI=1S/C11H19N/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1,11-12H,3-10H2
InChIKeyFOELEVWODMAFET-UHFFFAOYSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-pent-4-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-prop-2-ynylazepane
CID 83261379
piperazine;4-(3-piperidin-4-ylpropyl)piperidine
CID 143744833
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
4-pentylazecane
CID 166829392
5-piperidin-4-ylpentanenitrile;hydrochloride
CID 155294565
4-butylpiperidine;formonitrile
CID 142168007
N-pent-4-ynyl-1-piperidin-3-ylmethanesulfonamide
CID 106222713
butylcyclohexane;pyrrolidine
CID 145242408
4-(6-methylheptyl)azonane
CID 18957808
4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
CID 10821871
4-hexadecylpiperidine
CID 54096875
5-piperidin-4-ylpentan-1-ol
CID 20528701

Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynylazepane?
The IUPAC name of 4-pent-4-ynylazepane (CID 130770981) is 4-pent-4-ynylazepane.
What is the SMILES notation for 4-pent-4-ynylazepane?
The canonical SMILES for 4-pent-4-ynylazepane is C#CCCCC1CCCNCC1.
What is the InChIKey of 4-pent-4-ynylazepane?
The InChIKey is FOELEVWODMAFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-2-3-4-6-11-7-5-9-12-10-8-11/h1,11-12H,3-10H2.
What are the key properties of 4-pent-4-ynylazepane?
4-pent-4-ynylazepane has a molecular weight of 165.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynylazepane is sourced from PubChem (CID 130770981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).