3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene

C16H23BrO — CID 165445921

IUPAC3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
SMILESCC1CC(CBr)(CCCOCc2ccccc2)C1
InChIInChI=1S/C16H23BrO/c1-14-10-16(11-14,13-17)8-5-9-18-12-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyKVBBVSLQGUGWML-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.79
Rot. Bonds7

About 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene

3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene (PubChem CID 165445921) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene.

Molecular Properties

Compound Name3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
PubChem CID165445921
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
SMILESCC1CC(CBr)(CCCOCc2ccccc2)C1
InChIInChI=1S/C16H23BrO/c1-14-10-16(11-14,13-17)8-5-9-18-12-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyKVBBVSLQGUGWML-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.79
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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Related Compounds

3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
1-(bromomethyl)-1-(3-methoxypropyl)-3-methylcyclobutane
CID 165442803
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
butoxymethylbenzene;ethane
CID 145341806
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
9-methyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963355
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446

Frequently Asked Questions

What is the IUPAC name of 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene?
The IUPAC name of 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene (CID 165445921) is 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene.
What is the SMILES notation for 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene?
The canonical SMILES for 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene is CC1CC(CBr)(CCCOCc2ccccc2)C1.
What is the InChIKey of 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene?
The InChIKey is KVBBVSLQGUGWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-14-10-16(11-14,13-17)8-5-9-18-12-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3.
What are the key properties of 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene?
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene is sourced from PubChem (CID 165445921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).