4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine

C10H19NO — CID 91073591

IUPAC4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine
SMILESNCCCCC1=CCCOCC1
InChIInChI=1S/C10H19NO/c11-7-2-1-4-10-5-3-8-12-9-6-10/h5H,1-4,6-9,11H2
InChIKeySFHYLZGLVGRTGR-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.85
Rot. Bonds4

About 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine

4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine (PubChem CID 91073591) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine
PubChem CID91073591
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine
SMILESNCCCCC1=CCCOCC1
InChIInChI=1S/C10H19NO/c11-7-2-1-4-10-5-3-8-12-9-6-10/h5H,1-4,6-9,11H2
InChIKeySFHYLZGLVGRTGR-UHFFFAOYSA-N
XLogP1.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine?
The IUPAC name of 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine (CID 91073591) is 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine.
What is the SMILES notation for 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine?
The canonical SMILES for 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine is NCCCCC1=CCCOCC1.
What is the InChIKey of 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine?
The InChIKey is SFHYLZGLVGRTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c11-7-2-1-4-10-5-3-8-12-9-6-10/h5H,1-4,6-9,11H2.
What are the key properties of 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine?
4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine has a molecular weight of 169.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,6,7-tetrahydrooxepin-4-yl)butan-1-amine is sourced from PubChem (CID 91073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).