4-phenylmethoxyazepane

C13H19NO — CID 63716383

IUPAC4-phenylmethoxyazepane
SMILESc1ccc(COC2CCCNCC2)cc1
InChIInChI=1S/C13H19NO/c1-2-5-12(6-3-1)11-15-13-7-4-9-14-10-8-13/h1-3,5-6,13-14H,4,7-11H2
InChIKeyQZYFNCLJBXXYFP-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.35
Rot. Bonds3

About 4-phenylmethoxyazepane

4-phenylmethoxyazepane (PubChem CID 63716383) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-phenylmethoxyazepane.

Molecular Properties

Compound Name4-phenylmethoxyazepane
PubChem CID63716383
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-phenylmethoxyazepane
SMILESc1ccc(COC2CCCNCC2)cc1
InChIInChI=1S/C13H19NO/c1-2-5-12(6-3-1)11-15-13-7-4-9-14-10-8-13/h1-3,5-6,13-14H,4,7-11H2
InChIKeyQZYFNCLJBXXYFP-UHFFFAOYSA-N
XLogP2.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-phenylmethoxyoxane
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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyazepane?
The IUPAC name of 4-phenylmethoxyazepane (CID 63716383) is 4-phenylmethoxyazepane.
What is the SMILES notation for 4-phenylmethoxyazepane?
The canonical SMILES for 4-phenylmethoxyazepane is c1ccc(COC2CCCNCC2)cc1.
What is the InChIKey of 4-phenylmethoxyazepane?
The InChIKey is QZYFNCLJBXXYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-5-12(6-3-1)11-15-13-7-4-9-14-10-8-13/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of 4-phenylmethoxyazepane?
4-phenylmethoxyazepane has a molecular weight of 205.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyazepane is sourced from PubChem (CID 63716383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).