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

C9H17NO — CID 153027868

IUPAC3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine
SMILESNCCCC1=CCCOCC1
InChIInChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h4H,1-3,5-8,10H2
InChIKeyVDFOFCIRYNRNQJ-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.46
Rot. Bonds3

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

3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine (PubChem CID 153027868) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine
PubChem CID153027868
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine
SMILESNCCCC1=CCCOCC1
InChIInChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h4H,1-3,5-8,10H2
InChIKeyVDFOFCIRYNRNQJ-UHFFFAOYSA-N
XLogP1.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine?
The IUPAC name of 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine (CID 153027868) is 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine?
The canonical SMILES for 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine is NCCCC1=CCCOCC1.
What is the InChIKey of 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine?
The InChIKey is VDFOFCIRYNRNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c10-6-1-3-9-4-2-7-11-8-5-9/h4H,1-3,5-8,10H2.
What are the key properties of 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine?
3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6,7-tetrahydrooxepin-4-yl)propan-1-amine is sourced from PubChem (CID 153027868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).