3,3-di(propan-2-yl)azepane

C12H25N — CID 58609824

IUPAC3,3-di(propan-2-yl)azepane
SMILESCC(C)C1(C(C)C)CCCCNC1
InChIInChI=1S/C12H25N/c1-10(2)12(11(3)4)7-5-6-8-13-9-12/h10-11,13H,5-9H2,1-4H3
InChIKeyOFKCELHNQLFLGM-UHFFFAOYSA-N
MW183.34 g/mol
LogP3.06
Rot. Bonds2

About 3,3-di(propan-2-yl)azepane

3,3-di(propan-2-yl)azepane (PubChem CID 58609824) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)azepane.

Molecular Properties

Compound Name3,3-di(propan-2-yl)azepane
PubChem CID58609824
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Name3,3-di(propan-2-yl)azepane
SMILESCC(C)C1(C(C)C)CCCCNC1
InChIInChI=1S/C12H25N/c1-10(2)12(11(3)4)7-5-6-8-13-9-12/h10-11,13H,5-9H2,1-4H3
InChIKeyOFKCELHNQLFLGM-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-di(propan-2-yl)cycloheptane
CID 23589303
3,3-difluoroazepane;ethane
CID 142117389
7-azaspiro[4.6]undecane
CID 75488634
3,3-difluoroazepane;hydrochloride
CID 118798396
1-(1-propan-2-ylcyclohexyl)ethanol
CID 69271038
3-propan-2-yl-3-propan-2-yloxypiperidine
CID 21037381
3-(difluoromethyl)-3-methylazepane
CID 105432135
3,3-dimethylazocane;methane
CID 144639099
(3R)-3-fluoro-3-methylazepane
CID 124708989
7-azaspiro[4.6]undecane;hydrochloride
CID 138039788
(3R)-3-fluoro-3-propan-2-ylpyrrolidine
CID 129375315
1,1-di(propan-2-yl)cyclopentane;propan-2-ylcyclopentane
CID 167644574

Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)azepane?
The IUPAC name of 3,3-di(propan-2-yl)azepane (CID 58609824) is 3,3-di(propan-2-yl)azepane.
What is the SMILES notation for 3,3-di(propan-2-yl)azepane?
The canonical SMILES for 3,3-di(propan-2-yl)azepane is CC(C)C1(C(C)C)CCCCNC1.
What is the InChIKey of 3,3-di(propan-2-yl)azepane?
The InChIKey is OFKCELHNQLFLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N/c1-10(2)12(11(3)4)7-5-6-8-13-9-12/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 3,3-di(propan-2-yl)azepane?
3,3-di(propan-2-yl)azepane has a molecular weight of 183.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)azepane is sourced from PubChem (CID 58609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).