(3Z)-3-(oxepan-4-ylidene)propan-1-amine

C9H17NO — CID 65080876

IUPAC(3Z)-3-(oxepan-4-ylidene)propan-1-amine
SMILESNCC/C=C1/CCCOCC1
InChIInChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h3H,1-2,4-8,10H2/b9-3-
InChIKeyIJSBPALWPOEHAA-OQFOIZHKSA-N
MW155.24 g/mol
LogP1.46
Rot. Bonds2

About (3Z)-3-(oxepan-4-ylidene)propan-1-amine

(3Z)-3-(oxepan-4-ylidene)propan-1-amine (PubChem CID 65080876) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3Z)-3-(oxepan-4-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(oxepan-4-ylidene)propan-1-amine
PubChem CID65080876
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3Z)-3-(oxepan-4-ylidene)propan-1-amine
SMILESNCC/C=C1/CCCOCC1
InChIInChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h3H,1-2,4-8,10H2/b9-3-
InChIKeyIJSBPALWPOEHAA-OQFOIZHKSA-N
XLogP1.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3Z)-3-(oxepan-4-ylidene)propan-1-amine?
The IUPAC name of (3Z)-3-(oxepan-4-ylidene)propan-1-amine (CID 65080876) is (3Z)-3-(oxepan-4-ylidene)propan-1-amine.
What is the SMILES notation for (3Z)-3-(oxepan-4-ylidene)propan-1-amine?
The canonical SMILES for (3Z)-3-(oxepan-4-ylidene)propan-1-amine is NCC/C=C1/CCCOCC1.
What is the InChIKey of (3Z)-3-(oxepan-4-ylidene)propan-1-amine?
The InChIKey is IJSBPALWPOEHAA-OQFOIZHKSA-N. The full InChI is InChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h3H,1-2,4-8,10H2/b9-3-.
What are the key properties of (3Z)-3-(oxepan-4-ylidene)propan-1-amine?
(3Z)-3-(oxepan-4-ylidene)propan-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(oxepan-4-ylidene)propan-1-amine is sourced from PubChem (CID 65080876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).