2-(3,5-dimethylcyclohexyl)-2-propylazepane

C17H33N — CID 79118559

IUPAC2-(3,5-dimethylcyclohexyl)-2-propylazepane
SMILESCCCC1(C2CC(C)CC(C)C2)CCCCCN1
InChIInChI=1S/C17H33N/c1-4-8-17(9-6-5-7-10-18-17)16-12-14(2)11-15(3)13-16/h14-16,18H,4-13H2,1-3H3
InChIKeyNHEDHSQINUJDRT-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.76
Rot. Bonds3

About 2-(3,5-dimethylcyclohexyl)-2-propylazepane

2-(3,5-dimethylcyclohexyl)-2-propylazepane (PubChem CID 79118559) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)-2-propylazepane.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)-2-propylazepane
PubChem CID79118559
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2-(3,5-dimethylcyclohexyl)-2-propylazepane
SMILESCCCC1(C2CC(C)CC(C)C2)CCCCCN1
InChIInChI=1S/C17H33N/c1-4-8-17(9-6-5-7-10-18-17)16-12-14(2)11-15(3)13-16/h14-16,18H,4-13H2,1-3H3
InChIKeyNHEDHSQINUJDRT-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)-2-propylazepane?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)-2-propylazepane (CID 79118559) is 2-(3,5-dimethylcyclohexyl)-2-propylazepane.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)-2-propylazepane?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)-2-propylazepane is CCCC1(C2CC(C)CC(C)C2)CCCCCN1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)-2-propylazepane?
The InChIKey is NHEDHSQINUJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-4-8-17(9-6-5-7-10-18-17)16-12-14(2)11-15(3)13-16/h14-16,18H,4-13H2,1-3H3.
What are the key properties of 2-(3,5-dimethylcyclohexyl)-2-propylazepane?
2-(3,5-dimethylcyclohexyl)-2-propylazepane has a molecular weight of 251.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)-2-propylazepane is sourced from PubChem (CID 79118559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).