2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene

C16H16Br2O — CID 114023996

IUPAC2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2Br)cc1C
InChIInChI=1S/C16H16Br2O/c1-10-5-4-6-13(15(10)17)16(18)12-7-8-14(19-3)11(2)9-12/h4-9,16H,1-3H3
InChIKeyJZZXKIWNPJDHAA-UHFFFAOYSA-N
MW384.11 g/mol
LogP5.56
Rot. Bonds3

About 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene

2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene (PubChem CID 114023996) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
PubChem CID114023996
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2Br)cc1C
InChIInChI=1S/C16H16Br2O/c1-10-5-4-6-13(15(10)17)16(18)12-7-8-14(19-3)11(2)9-12/h4-9,16H,1-3H3
InChIKeyJZZXKIWNPJDHAA-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 55.56
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-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
[(2-bromo-3-methylphenyl)-(3,4-dimethoxyphenyl)methyl]hydrazine
CID 107986014
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
2-(5-bromo-2-methoxyphenyl)-1-(2-bromo-3-methylphenyl)ethanamine
CID 107984787
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
4-[chloro-(2-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434748
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene?
The IUPAC name of 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene (CID 114023996) is 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene?
The canonical SMILES for 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene is COc1ccc(C(Br)c2cccc(C)c2Br)cc1C.
What is the InChIKey of 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene?
The InChIKey is JZZXKIWNPJDHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c1-10-5-4-6-13(15(10)17)16(18)12-7-8-14(19-3)11(2)9-12/h4-9,16H,1-3H3.
What are the key properties of 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene?
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene has a molecular weight of 384.11 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene is sourced from PubChem (CID 114023996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).