2-(oxepin-2-yl)ethanamine

C8H11NO — CID 55290506

IUPAC2-(oxepin-2-yl)ethanamine
SMILESNCCC1=CC=CC=CO1
InChIInChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7-10-8/h1-4,7H,5-6,9H2
InChIKeyBTVZKNDNMNQVAG-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.32
Rot. Bonds2

About 2-(oxepin-2-yl)ethanamine

2-(oxepin-2-yl)ethanamine (PubChem CID 55290506) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-(oxepin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(oxepin-2-yl)ethanamine
PubChem CID55290506
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-(oxepin-2-yl)ethanamine
SMILESNCCC1=CC=CC=CO1
InChIInChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7-10-8/h1-4,7H,5-6,9H2
InChIKeyBTVZKNDNMNQVAG-UHFFFAOYSA-N
XLogP1.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxepin-2-yl)ethanamine?
The IUPAC name of 2-(oxepin-2-yl)ethanamine (CID 55290506) is 2-(oxepin-2-yl)ethanamine.
What is the SMILES notation for 2-(oxepin-2-yl)ethanamine?
The canonical SMILES for 2-(oxepin-2-yl)ethanamine is NCCC1=CC=CC=CO1.
What is the InChIKey of 2-(oxepin-2-yl)ethanamine?
The InChIKey is BTVZKNDNMNQVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7-10-8/h1-4,7H,5-6,9H2.
What are the key properties of 2-(oxepin-2-yl)ethanamine?
2-(oxepin-2-yl)ethanamine has a molecular weight of 137.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxepin-2-yl)ethanamine is sourced from PubChem (CID 55290506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).