3-(2,3-dimethylbutyl)azepane

C12H25N — CID 155298331

IUPAC3-(2,3-dimethylbutyl)azepane
SMILESCC(C)C(C)CC1CCCCNC1
InChIInChI=1S/C12H25N/c1-10(2)11(3)8-12-6-4-5-7-13-9-12/h10-13H,4-9H2,1-3H3
InChIKeyZCZHAJPDZLFFCN-UHFFFAOYSA-N
MW183.34 g/mol
LogP3.06
Rot. Bonds3

About 3-(2,3-dimethylbutyl)azepane

3-(2,3-dimethylbutyl)azepane (PubChem CID 155298331) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)azepane.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)azepane
PubChem CID155298331
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Name3-(2,3-dimethylbutyl)azepane
SMILESCC(C)C(C)CC1CCCCNC1
InChIInChI=1S/C12H25N/c1-10(2)11(3)8-12-6-4-5-7-13-9-12/h10-13H,4-9H2,1-3H3
InChIKeyZCZHAJPDZLFFCN-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

3-(2-methylpropyl)-azacyclododecane
CID 18705357
3-(2-methylpropyl)azecane
CID 91499893
3-(2-methoxypropyl)azepane
CID 104680705
2,3-dimethylbutylcyclodecane
CID 123220792
(3R)-3-[(2S)-2-methylbutyl]piperidine
CID 11744861
3-ethylazepane;2-methylpropanal
CID 145487003
3-(2-cyclobutylpropyl)piperidine
CID 130987572
3-ethylazonane
CID 154533924
3-(2-ethylhexyl)azepane
CID 104680647
1-cyclopentyl-N-methyl-2-piperidin-3-ylethanamine
CID 116951767
[(2R)-2,3-dimethylbutyl]cyclopropane
CID 58368146
(3R)-3-(2-methylhexyl)piperidine
CID 155456169

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)azepane?
The IUPAC name of 3-(2,3-dimethylbutyl)azepane (CID 155298331) is 3-(2,3-dimethylbutyl)azepane.
What is the SMILES notation for 3-(2,3-dimethylbutyl)azepane?
The canonical SMILES for 3-(2,3-dimethylbutyl)azepane is CC(C)C(C)CC1CCCCNC1.
What is the InChIKey of 3-(2,3-dimethylbutyl)azepane?
The InChIKey is ZCZHAJPDZLFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N/c1-10(2)11(3)8-12-6-4-5-7-13-9-12/h10-13H,4-9H2,1-3H3.
What are the key properties of 3-(2,3-dimethylbutyl)azepane?
3-(2,3-dimethylbutyl)azepane has a molecular weight of 183.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)azepane is sourced from PubChem (CID 155298331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).