[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene

C14H21BrO — CID 114772949

IUPAC[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene
SMILESCC(C)CCOC(C)(CBr)c1ccccc1
InChIInChI=1S/C14H21BrO/c1-12(2)9-10-16-14(3,11-15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMDDYASUWOPWMHI-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.36
Rot. Bonds6

About [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene

[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene (PubChem CID 114772949) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene
PubChem CID114772949
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene
SMILESCC(C)CCOC(C)(CBr)c1ccccc1
InChIInChI=1S/C14H21BrO/c1-12(2)9-10-16-14(3,11-15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMDDYASUWOPWMHI-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.36
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

1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114773400
[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene
CID 114774767
3-methylbutoxy(phenyl)methanediol
CID 143532405
(1-bromo-2-methoxypropan-2-yl)benzene
CID 14288292
[2-methyl-2-(3-methylbutoxy)propyl]benzene
CID 149129100
1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114772950
1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
CID 171082478
2,3,6-trimethylheptan-2-ylbenzene
CID 20588991
(2-tert-butylperoxy-4-methylpentan-2-yl)benzene
CID 54108901
1-bromo-2-[1-bromo-2-(2-propan-2-yloxyethoxy)propan-2-yl]benzene
CID 114773077
2-[2-(3-methylbutoxy)propan-2-yl]-1,3,5-tris(1-phenylethyl)benzene
CID 91087300
2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine
CID 141301044

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene?
The IUPAC name of [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene (CID 114772949) is [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene.
What is the SMILES notation for [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene?
The canonical SMILES for [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene is CC(C)CCOC(C)(CBr)c1ccccc1.
What is the InChIKey of [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene?
The InChIKey is MDDYASUWOPWMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-12(2)9-10-16-14(3,11-15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene?
[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene has a molecular weight of 285.22 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene is sourced from PubChem (CID 114772949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).