2-(bromomethyl)-1-(2-methylpropyl)azepane

C11H22BrN — CID 116638294

IUPAC2-(bromomethyl)-1-(2-methylpropyl)azepane
SMILESCC(C)CN1CCCCCC1CBr
InChIInChI=1S/C11H22BrN/c1-10(2)9-13-7-5-3-4-6-11(13)8-12/h10-11H,3-9H2,1-2H3
InChIKeyVBPCPELIRAQFEW-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.28
Rot. Bonds3

About 2-(bromomethyl)-1-(2-methylpropyl)azepane

2-(bromomethyl)-1-(2-methylpropyl)azepane (PubChem CID 116638294) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-methylpropyl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-methylpropyl)azepane
PubChem CID116638294
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name2-(bromomethyl)-1-(2-methylpropyl)azepane
SMILESCC(C)CN1CCCCCC1CBr
InChIInChI=1S/C11H22BrN/c1-10(2)9-13-7-5-3-4-6-11(13)8-12/h10-11H,3-9H2,1-2H3
InChIKeyVBPCPELIRAQFEW-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methylpropyl)piperidin-2-yl]ethanol
CID 62021194
2-(bromomethyl)-1-(cyclopropylmethyl)azepane
CID 116638384
1-[1-(2-methylpropyl)piperidin-2-yl]propan-2-one
CID 79537849
(2R)-2-(fluoromethyl)-1-(2-methylpropyl)pyrrolidine
CID 165411366
1-cyclopentyl-2-[1-(2-methylpropyl)piperidin-2-yl]ethanamine
CID 83982273
2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethanol
CID 117028492
N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62579624
1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
CID 126695178
N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]cyclopentanamine
CID 103852150
2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
CID 116638388
2-(bromomethyl)-1-[2-(2-methylpropoxy)ethyl]pyrrolidine
CID 106457738
2-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]propan-1-amine
CID 103880736

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-methylpropyl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(2-methylpropyl)azepane (CID 116638294) is 2-(bromomethyl)-1-(2-methylpropyl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(2-methylpropyl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(2-methylpropyl)azepane is CC(C)CN1CCCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-methylpropyl)azepane?
The InChIKey is VBPCPELIRAQFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN/c1-10(2)9-13-7-5-3-4-6-11(13)8-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(2-methylpropyl)azepane?
2-(bromomethyl)-1-(2-methylpropyl)azepane has a molecular weight of 248.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-methylpropyl)azepane is sourced from PubChem (CID 116638294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).