1-methylazepane

C28H60N4 — CID 160888364

IUPAC1-methylazepane
SMILESCN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/4C7H15N/c4*1-8-6-4-2-3-5-7-8/h4*2-7H2,1H3
InChIKeySNXZVSZJHCOVLC-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.97
Rot. Bonds

About 1-methylazepane

1-methylazepane (PubChem CID 160888364) has the molecular formula C28H60N4 and a molecular weight of 452.82 g/mol. Its IUPAC name is 1-methylazepane.

Molecular Properties

Compound Name1-methylazepane
PubChem CID160888364
Molecular FormulaC28H60N4
Molecular Weight452.82 g/mol
Exact Mass452.48
IUPAC Name1-methylazepane
SMILESCN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/4C7H15N/c4*1-8-6-4-2-3-5-7-8/h4*2-7H2,1H3
InChIKeySNXZVSZJHCOVLC-UHFFFAOYSA-N
XLogP5.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylazepane?
The IUPAC name of 1-methylazepane (CID 160888364) is 1-methylazepane.
What is the SMILES notation for 1-methylazepane?
The canonical SMILES for 1-methylazepane is CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of 1-methylazepane?
The InChIKey is SNXZVSZJHCOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H15N/c4*1-8-6-4-2-3-5-7-8/h4*2-7H2,1H3.
What are the key properties of 1-methylazepane?
1-methylazepane has a molecular weight of 452.82 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane is sourced from PubChem (CID 160888364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).