2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene

C18H20Br2O — CID 66049589

IUPAC2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
SMILESCCC(CBr)(Cc1ccc(OC)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H20Br2O/c1-3-18(13-19,15-7-5-4-6-8-15)12-14-9-10-17(21-2)16(20)11-14/h4-11H,3,12-13H2,1-2H3
InChIKeyVVLXFZXOCSRXHW-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.74
Rot. Bonds6

About 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene

2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene (PubChem CID 66049589) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
PubChem CID66049589
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
SMILESCCC(CBr)(Cc1ccc(OC)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H20Br2O/c1-3-18(13-19,15-7-5-4-6-8-15)12-14-9-10-17(21-2)16(20)11-14/h4-11H,3,12-13H2,1-2H3
InChIKeyVVLXFZXOCSRXHW-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.74
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

2-(aminomethyl)-3-(3-bromo-4-methoxyphenyl)-2-phenylpropan-1-ol
CID 106508119
2-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylbutan-1-ol
CID 66059563
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 62725314
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
CID 79446584
2-[(3-bromo-4-methoxyphenyl)methyl]-N,2-diethylbutan-1-amine
CID 63508796
2-[(5-bromo-2-methoxyphenyl)methyl]-2-phenylbutan-1-ol
CID 66059989
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-2-methylpropan-2-amine
CID 113493311
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene (CID 66049589) is 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene is CCC(CBr)(Cc1ccc(OC)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene?
The InChIKey is VVLXFZXOCSRXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-3-18(13-19,15-7-5-4-6-8-15)12-14-9-10-17(21-2)16(20)11-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene?
2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene has a molecular weight of 412.17 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene is sourced from PubChem (CID 66049589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).