1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene

C15H23BrO2 — CID 70467158

IUPAC1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene
SMILESCOC(OC)C(Br)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C15H23BrO2/c1-11(2)9-12-5-7-13(8-6-12)10-14(16)15(17-3)18-4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyWXCOSEUDNBSTHU-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.81
Rot. Bonds7

About 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene

1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene (PubChem CID 70467158) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene
PubChem CID70467158
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene
SMILESCOC(OC)C(Br)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C15H23BrO2/c1-11(2)9-12-5-7-13(8-6-12)10-14(16)15(17-3)18-4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyWXCOSEUDNBSTHU-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.81
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

[4-(2-methylpropyl)phenyl]methylphosphane
CID 69020974
1-(1-methoxypropan-2-yl)-4-(2-methylpropyl)benzene
CID 134395846
ethane;4-(2-methylpropyl)benzenethiol
CID 143751683
1-(2-methoxyethyl)-4-(2-methylpropyl)benzene
CID 67638248
1-(methoxymethyl)-4-[4-(2-methylpropyl)phenyl]benzene
CID 149288523
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
1-[bromo-(4-ethylphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63435881
1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
CID 11043315
1-(1-bromo-2-cyclopropylethyl)-4-(2-methylpropyl)benzene
CID 63435610
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene?
The IUPAC name of 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene (CID 70467158) is 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene is COC(OC)C(Br)Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene?
The InChIKey is WXCOSEUDNBSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-11(2)9-12-5-7-13(8-6-12)10-14(16)15(17-3)18-4/h5-8,11,14-15H,9-10H2,1-4H3.
What are the key properties of 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene?
1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene has a molecular weight of 315.25 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene is sourced from PubChem (CID 70467158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).