5-bromo-1-butan-2-yl-3,3-dimethylazepane

C12H24BrN — CID 130933849

IUPAC5-bromo-1-butan-2-yl-3,3-dimethylazepane
SMILESCCC(C)N1CCC(Br)CC(C)(C)C1
InChIInChI=1S/C12H24BrN/c1-5-10(2)14-7-6-11(13)8-12(3,4)9-14/h10-11H,5-9H2,1-4H3
InChIKeyBAIKXINRRHQPLT-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.67
Rot. Bonds2

About 5-bromo-1-butan-2-yl-3,3-dimethylazepane

5-bromo-1-butan-2-yl-3,3-dimethylazepane (PubChem CID 130933849) has the molecular formula C12H24BrN and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-bromo-1-butan-2-yl-3,3-dimethylazepane.

Molecular Properties

Compound Name5-bromo-1-butan-2-yl-3,3-dimethylazepane
PubChem CID130933849
Molecular FormulaC12H24BrN
Molecular Weight262.23 g/mol
Exact Mass261.11
IUPAC Name5-bromo-1-butan-2-yl-3,3-dimethylazepane
SMILESCCC(C)N1CCC(Br)CC(C)(C)C1
InChIInChI=1S/C12H24BrN/c1-5-10(2)14-7-6-11(13)8-12(3,4)9-14/h10-11H,5-9H2,1-4H3
InChIKeyBAIKXINRRHQPLT-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-butan-2-yl-N,N-dimethylpiperidin-4-amine
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2-(1-butan-2-yl-3,3-dimethylpiperidin-4-yl)ethanamine
CID 117024779
4-bromo-1-butan-2-yl-3,3-dimethylpyrrolidine
CID 130949541
(4S)-1-butan-2-yl-4-ethyl-3,3-difluoropiperidine
CID 176933645
2-butan-2-yl-8-methyl-2-azaspiro[4.4]nonane
CID 171071187
1-butan-2-yl-4-(difluoromethyl)piperidine
CID 127988916
1-butan-2-yl-4-(4-propan-2-ylpiperidin-1-yl)piperidine
CID 170586069
1-butan-2-yl-3-methoxypyrrolidine
CID 146427472
4-bromo-1-propan-2-ylpiperidine
CID 67026231
1-butan-2-yl-3-chloropyrrolidine
CID 79445434

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butan-2-yl-3,3-dimethylazepane?
The IUPAC name of 5-bromo-1-butan-2-yl-3,3-dimethylazepane (CID 130933849) is 5-bromo-1-butan-2-yl-3,3-dimethylazepane.
What is the SMILES notation for 5-bromo-1-butan-2-yl-3,3-dimethylazepane?
The canonical SMILES for 5-bromo-1-butan-2-yl-3,3-dimethylazepane is CCC(C)N1CCC(Br)CC(C)(C)C1.
What is the InChIKey of 5-bromo-1-butan-2-yl-3,3-dimethylazepane?
The InChIKey is BAIKXINRRHQPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN/c1-5-10(2)14-7-6-11(13)8-12(3,4)9-14/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-bromo-1-butan-2-yl-3,3-dimethylazepane?
5-bromo-1-butan-2-yl-3,3-dimethylazepane has a molecular weight of 262.23 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butan-2-yl-3,3-dimethylazepane is sourced from PubChem (CID 130933849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).