2-(2-methylpropyl)-2-propan-2-ylazepane

C13H27N — CID 79119427

IUPAC2-(2-methylpropyl)-2-propan-2-ylazepane
SMILESCC(C)CC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H27N/c1-11(2)10-13(12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3
InChIKeyKXWHAYRYPWAXLT-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.59
Rot. Bonds3

About 2-(2-methylpropyl)-2-propan-2-ylazepane

2-(2-methylpropyl)-2-propan-2-ylazepane (PubChem CID 79119427) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-propan-2-ylazepane
PubChem CID79119427
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name2-(2-methylpropyl)-2-propan-2-ylazepane
SMILESCC(C)CC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H27N/c1-11(2)10-13(12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3
InChIKeyKXWHAYRYPWAXLT-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-propan-2-ylazepane?
The IUPAC name of 2-(2-methylpropyl)-2-propan-2-ylazepane (CID 79119427) is 2-(2-methylpropyl)-2-propan-2-ylazepane.
What is the SMILES notation for 2-(2-methylpropyl)-2-propan-2-ylazepane?
The canonical SMILES for 2-(2-methylpropyl)-2-propan-2-ylazepane is CC(C)CC1(C(C)C)CCCCCN1.
What is the InChIKey of 2-(2-methylpropyl)-2-propan-2-ylazepane?
The InChIKey is KXWHAYRYPWAXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-11(2)10-13(12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-(2-methylpropyl)-2-propan-2-ylazepane?
2-(2-methylpropyl)-2-propan-2-ylazepane has a molecular weight of 197.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-propan-2-ylazepane is sourced from PubChem (CID 79119427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).