(2-bromo-1,1-dimethoxypropan-2-yl)benzene

C11H15BrO2 — CID 15889455

IUPAC(2-bromo-1,1-dimethoxypropan-2-yl)benzene
SMILESCOC(OC)C(C)(Br)c1ccccc1
InChIInChI=1S/C11H15BrO2/c1-11(12,10(13-2)14-3)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyNXEFAQHMJWICTP-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.92
Rot. Bonds4

About (2-bromo-1,1-dimethoxypropan-2-yl)benzene

(2-bromo-1,1-dimethoxypropan-2-yl)benzene (PubChem CID 15889455) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is (2-bromo-1,1-dimethoxypropan-2-yl)benzene.

Molecular Properties

Compound Name(2-bromo-1,1-dimethoxypropan-2-yl)benzene
PubChem CID15889455
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name(2-bromo-1,1-dimethoxypropan-2-yl)benzene
SMILESCOC(OC)C(C)(Br)c1ccccc1
InChIInChI=1S/C11H15BrO2/c1-11(12,10(13-2)14-3)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyNXEFAQHMJWICTP-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trimethoxypropan-2-ylbenzene
CID 14068454
(3-methoxy-2,5,6-trimethyl-6-phenylheptan-2-yl)benzene
CID 175269068
3,3-dimethoxy-2-phenylpropane-1,2-diol
CID 91279250
3-methoxy-2,2-dimethyl-3-trityloxypropanoic acid
CID 141332550
(1-bromo-1-phenylethyl)benzene
CID 19019197
(2S,3S)-1,1-dimethoxy-2-methyl-2,5-diphenylpentan-3-ol
CID 101441637
1,1-diphenylethanamine
CID 12761172
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
3-methoxy-2-methyl-2-phenylpentanoic acid
CID 175507222
N-methoxy-2-methyl-2-phenylpropanamide
CID 60717949
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol
CID 175119768

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1,1-dimethoxypropan-2-yl)benzene?
The IUPAC name of (2-bromo-1,1-dimethoxypropan-2-yl)benzene (CID 15889455) is (2-bromo-1,1-dimethoxypropan-2-yl)benzene.
What is the SMILES notation for (2-bromo-1,1-dimethoxypropan-2-yl)benzene?
The canonical SMILES for (2-bromo-1,1-dimethoxypropan-2-yl)benzene is COC(OC)C(C)(Br)c1ccccc1.
What is the InChIKey of (2-bromo-1,1-dimethoxypropan-2-yl)benzene?
The InChIKey is NXEFAQHMJWICTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-11(12,10(13-2)14-3)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of (2-bromo-1,1-dimethoxypropan-2-yl)benzene?
(2-bromo-1,1-dimethoxypropan-2-yl)benzene has a molecular weight of 259.14 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1,1-dimethoxypropan-2-yl)benzene is sourced from PubChem (CID 15889455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).