2-(2-ethylcyclohexyl)-2-propan-2-ylazepane

C17H33N — CID 79118036

IUPAC2-(2-ethylcyclohexyl)-2-propan-2-ylazepane
SMILESCCC1CCCCC1C1(C(C)C)CCCCCN1
InChIInChI=1S/C17H33N/c1-4-15-10-6-7-11-16(15)17(14(2)3)12-8-5-9-13-18-17/h14-16,18H,4-13H2,1-3H3
InChIKeyNBKYZOMAVRPYLW-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane

2-(2-ethylcyclohexyl)-2-propan-2-ylazepane (PubChem CID 79118036) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)-2-propan-2-ylazepane
PubChem CID79118036
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2-(2-ethylcyclohexyl)-2-propan-2-ylazepane
SMILESCCC1CCCCC1C1(C(C)C)CCCCCN1
InChIInChI=1S/C17H33N/c1-4-15-10-6-7-11-16(15)17(14(2)3)12-8-5-9-13-18-17/h14-16,18H,4-13H2,1-3H3
InChIKeyNBKYZOMAVRPYLW-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-(2-ethylcyclohexyl)-2-propan-2-ylazepane?
The IUPAC name of 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane (CID 79118036) is 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane.
What is the SMILES notation for 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane?
The canonical SMILES for 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane is CCC1CCCCC1C1(C(C)C)CCCCCN1.
What is the InChIKey of 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane?
The InChIKey is NBKYZOMAVRPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-4-15-10-6-7-11-16(15)17(14(2)3)12-8-5-9-13-18-17/h14-16,18H,4-13H2,1-3H3.
What are the key properties of 2-(2-ethylcyclohexyl)-2-propan-2-ylazepane?
2-(2-ethylcyclohexyl)-2-propan-2-ylazepane 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-(2-ethylcyclohexyl)-2-propan-2-ylazepane is sourced from PubChem (CID 79118036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).