2-phenyl-2-propylazepane

C15H23N — CID 79117631

IUPAC2-phenyl-2-propylazepane
SMILESCCCC1(c2ccccc2)CCCCCN1
InChIInChI=1S/C15H23N/c1-2-11-15(12-7-4-8-13-16-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3
InChIKeyLNQDDFVZLJYUMN-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.85
Rot. Bonds3

About 2-phenyl-2-propylazepane

2-phenyl-2-propylazepane (PubChem CID 79117631) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 2-phenyl-2-propylazepane.

Molecular Properties

Compound Name2-phenyl-2-propylazepane
PubChem CID79117631
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name2-phenyl-2-propylazepane
SMILESCCCC1(c2ccccc2)CCCCCN1
InChIInChI=1S/C15H23N/c1-2-11-15(12-7-4-8-13-16-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3
InChIKeyLNQDDFVZLJYUMN-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-propylazepane?
The IUPAC name of 2-phenyl-2-propylazepane (CID 79117631) is 2-phenyl-2-propylazepane.
What is the SMILES notation for 2-phenyl-2-propylazepane?
The canonical SMILES for 2-phenyl-2-propylazepane is CCCC1(c2ccccc2)CCCCCN1.
What is the InChIKey of 2-phenyl-2-propylazepane?
The InChIKey is LNQDDFVZLJYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-2-11-15(12-7-4-8-13-16-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3.
What are the key properties of 2-phenyl-2-propylazepane?
2-phenyl-2-propylazepane has a molecular weight of 217.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-propylazepane is sourced from PubChem (CID 79117631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).