4-(9-bromononyl)-2-methyl-1,4-oxazepane

C15H30BrNO — CID 105343753

IUPAC4-(9-bromononyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(CCCCCCCCCBr)CCCO1
InChIInChI=1S/C15H30BrNO/c1-15-14-17(12-9-13-18-15)11-8-6-4-2-3-5-7-10-16/h15H,2-14H2,1H3
InChIKeyDBWHWNKTUYTAJB-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.22
Rot. Bonds9

About 4-(9-bromononyl)-2-methyl-1,4-oxazepane

4-(9-bromononyl)-2-methyl-1,4-oxazepane (PubChem CID 105343753) has the molecular formula C15H30BrNO and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-(9-bromononyl)-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(9-bromononyl)-2-methyl-1,4-oxazepane
PubChem CID105343753
Molecular FormulaC15H30BrNO
Molecular Weight320.32 g/mol
Exact Mass319.15
IUPAC Name4-(9-bromononyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(CCCCCCCCCBr)CCCO1
InChIInChI=1S/C15H30BrNO/c1-15-14-17(12-9-13-18-15)11-8-6-4-2-3-5-7-10-16/h15H,2-14H2,1H3
InChIKeyDBWHWNKTUYTAJB-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
CID 62987056
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-amine
CID 106799763
4-(2-bromoethyl)-2-methylmorpholine;hydrobromide
CID 75481844
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
N'-hydroxy-5-(2-methyl-1,4-oxazepan-4-yl)pentanimidamide
CID 76979643
azane;4-dodecyl-2-methylmorpholine;hydrobromide
CID 174921468
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
N-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]hexan-1-amine
CID 62967255
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
CID 124852526
N-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]aniline
CID 62966555

Frequently Asked Questions

What is the IUPAC name of 4-(9-bromononyl)-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(9-bromononyl)-2-methyl-1,4-oxazepane (CID 105343753) is 4-(9-bromononyl)-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(9-bromononyl)-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(9-bromononyl)-2-methyl-1,4-oxazepane is CC1CN(CCCCCCCCCBr)CCCO1.
What is the InChIKey of 4-(9-bromononyl)-2-methyl-1,4-oxazepane?
The InChIKey is DBWHWNKTUYTAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrNO/c1-15-14-17(12-9-13-18-15)11-8-6-4-2-3-5-7-10-16/h15H,2-14H2,1H3.
What are the key properties of 4-(9-bromononyl)-2-methyl-1,4-oxazepane?
4-(9-bromononyl)-2-methyl-1,4-oxazepane has a molecular weight of 320.32 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-bromononyl)-2-methyl-1,4-oxazepane is sourced from PubChem (CID 105343753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).