2-(5-methylideneoxepan-2-yl)ethanamine

C9H17NO — CID 175613160

IUPAC2-(5-methylideneoxepan-2-yl)ethanamine
SMILESC=C1CCOC(CCN)CC1
InChIInChI=1S/C9H17NO/c1-8-2-3-9(4-6-10)11-7-5-8/h9H,1-7,10H2
InChIKeyLZYKHEPETVQLCU-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.46
Rot. Bonds2

About 2-(5-methylideneoxepan-2-yl)ethanamine

2-(5-methylideneoxepan-2-yl)ethanamine (PubChem CID 175613160) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-(5-methylideneoxepan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-methylideneoxepan-2-yl)ethanamine
PubChem CID175613160
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-(5-methylideneoxepan-2-yl)ethanamine
SMILESC=C1CCOC(CCN)CC1
InChIInChI=1S/C9H17NO/c1-8-2-3-9(4-6-10)11-7-5-8/h9H,1-7,10H2
InChIKeyLZYKHEPETVQLCU-UHFFFAOYSA-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 2-(5-methylideneoxepan-2-yl)ethanamine?
The IUPAC name of 2-(5-methylideneoxepan-2-yl)ethanamine (CID 175613160) is 2-(5-methylideneoxepan-2-yl)ethanamine.
What is the SMILES notation for 2-(5-methylideneoxepan-2-yl)ethanamine?
The canonical SMILES for 2-(5-methylideneoxepan-2-yl)ethanamine is C=C1CCOC(CCN)CC1.
What is the InChIKey of 2-(5-methylideneoxepan-2-yl)ethanamine?
The InChIKey is LZYKHEPETVQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8-2-3-9(4-6-10)11-7-5-8/h9H,1-7,10H2.
What are the key properties of 2-(5-methylideneoxepan-2-yl)ethanamine?
2-(5-methylideneoxepan-2-yl)ethanamine 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 2-(5-methylideneoxepan-2-yl)ethanamine is sourced from PubChem (CID 175613160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).