1-(4-bromobutyl)-4-methylazepane

C11H22BrN — CID 63623380

IUPAC1-(4-bromobutyl)-4-methylazepane
SMILESCC1CCCN(CCCCBr)CC1
InChIInChI=1S/C11H22BrN/c1-11-5-4-9-13(10-6-11)8-3-2-7-12/h11H,2-10H2,1H3
InChIKeyHFESXPOEZCQMKB-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-bromobutyl)-4-methylazepane

1-(4-bromobutyl)-4-methylazepane (PubChem CID 63623380) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-methylazepane.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-methylazepane
PubChem CID63623380
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name1-(4-bromobutyl)-4-methylazepane
SMILESCC1CCCN(CCCCBr)CC1
InChIInChI=1S/C11H22BrN/c1-11-5-4-9-13(10-6-11)8-3-2-7-12/h11H,2-10H2,1H3
InChIKeyHFESXPOEZCQMKB-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-methylazepane?
The IUPAC name of 1-(4-bromobutyl)-4-methylazepane (CID 63623380) is 1-(4-bromobutyl)-4-methylazepane.
What is the SMILES notation for 1-(4-bromobutyl)-4-methylazepane?
The canonical SMILES for 1-(4-bromobutyl)-4-methylazepane is CC1CCCN(CCCCBr)CC1.
What is the InChIKey of 1-(4-bromobutyl)-4-methylazepane?
The InChIKey is HFESXPOEZCQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN/c1-11-5-4-9-13(10-6-11)8-3-2-7-12/h11H,2-10H2,1H3.
What are the key properties of 1-(4-bromobutyl)-4-methylazepane?
1-(4-bromobutyl)-4-methylazepane has a molecular weight of 248.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-methylazepane is sourced from PubChem (CID 63623380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).