4-methyl-4-phenylazepane

C13H19N — CID 89410025

IUPAC4-methyl-4-phenylazepane
SMILESCC1(c2ccccc2)CCCNCC1
InChIInChI=1S/C13H19N/c1-13(8-5-10-14-11-9-13)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyXROKUYOSRDIQDC-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.72
Rot. Bonds1

About 4-methyl-4-phenylazepane

4-methyl-4-phenylazepane (PubChem CID 89410025) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 4-methyl-4-phenylazepane.

Molecular Properties

Compound Name4-methyl-4-phenylazepane
PubChem CID89410025
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name4-methyl-4-phenylazepane
SMILESCC1(c2ccccc2)CCCNCC1
InChIInChI=1S/C13H19N/c1-13(8-5-10-14-11-9-13)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyXROKUYOSRDIQDC-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylazepane?
The IUPAC name of 4-methyl-4-phenylazepane (CID 89410025) is 4-methyl-4-phenylazepane.
What is the SMILES notation for 4-methyl-4-phenylazepane?
The canonical SMILES for 4-methyl-4-phenylazepane is CC1(c2ccccc2)CCCNCC1.
What is the InChIKey of 4-methyl-4-phenylazepane?
The InChIKey is XROKUYOSRDIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-13(8-5-10-14-11-9-13)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of 4-methyl-4-phenylazepane?
4-methyl-4-phenylazepane has a molecular weight of 189.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylazepane is sourced from PubChem (CID 89410025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).