4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane

C10H20BrNO — CID 64997840

IUPAC4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
SMILESCC(C)(CBr)CN1CCCOCC1
InChIInChI=1S/C10H20BrNO/c1-10(2,8-11)9-12-4-3-6-13-7-5-12/h3-9H2,1-2H3
InChIKeyYRYABVSTEHBYER-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.13
Rot. Bonds3

About 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane

4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane (PubChem CID 64997840) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
PubChem CID64997840
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC Name4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
SMILESCC(C)(CBr)CN1CCCOCC1
InChIInChI=1S/C10H20BrNO/c1-10(2,8-11)9-12-4-3-6-13-7-5-12/h3-9H2,1-2H3
InChIKeyYRYABVSTEHBYER-UHFFFAOYSA-N
XLogP2.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(1,4-oxazepan-4-yl)propan-2-ol
CID 62972933
2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)propan-1-amine
CID 62974441
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
CID 79620916
1-(3-bromo-2,2-dimethylpropyl)-4-methylpiperidine
CID 64999964
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one
CID 130524503
1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane
CID 64997751
2-methyl-1-morpholin-4-ylpropan-2-amine;dihydrochloride
CID 118511951
8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azacycloundecane
CID 139387201
1-(3-bromo-2,2-dimethylpropyl)piperidin-4-ol
CID 65000596
N-ethyl-2-methyl-2-(1,4-oxazepan-4-ylmethyl)pentan-1-amine
CID 62973356
N,2-diethyl-2-(1,4-oxazepan-4-ylmethyl)butan-1-amine
CID 62974610
1,4-oxazepan-4-ylmethanethiol
CID 167082217

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane (CID 64997840) is 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane is CC(C)(CBr)CN1CCCOCC1.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane?
The InChIKey is YRYABVSTEHBYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO/c1-10(2,8-11)9-12-4-3-6-13-7-5-12/h3-9H2,1-2H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane?
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane has a molecular weight of 250.18 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane is sourced from PubChem (CID 64997840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).