1-ethylazepane

C16H34N2 — CID 160873450

IUPAC1-ethylazepane
SMILESCCN1CCCCCC1.CCN1CCCCCC1
InChIInChI=1S/2C8H17N/c2*1-2-9-7-5-3-4-6-8-9/h2*2-8H2,1H3
InChIKeySMBIHLNAVXNLRY-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.76
Rot. Bonds2

About 1-ethylazepane

1-ethylazepane (PubChem CID 160873450) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 1-ethylazepane.

Molecular Properties

Compound Name1-ethylazepane
PubChem CID160873450
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name1-ethylazepane
SMILESCCN1CCCCCC1.CCN1CCCCCC1
InChIInChI=1S/2C8H17N/c2*1-2-9-7-5-3-4-6-8-9/h2*2-8H2,1H3
InChIKeySMBIHLNAVXNLRY-UHFFFAOYSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylazepane?
The IUPAC name of 1-ethylazepane (CID 160873450) is 1-ethylazepane.
What is the SMILES notation for 1-ethylazepane?
The canonical SMILES for 1-ethylazepane is CCN1CCCCCC1.CCN1CCCCCC1.
What is the InChIKey of 1-ethylazepane?
The InChIKey is SMBIHLNAVXNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N/c2*1-2-9-7-5-3-4-6-8-9/h2*2-8H2,1H3.
What are the key properties of 1-ethylazepane?
1-ethylazepane has a molecular weight of 254.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylazepane is sourced from PubChem (CID 160873450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).