4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene

C18H20Br2 — CID 65311990

IUPAC4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
SMILESCCC(C)c1ccc(C(Br)c2cc(Br)ccc2C)cc1
InChIInChI=1S/C18H20Br2/c1-4-12(2)14-6-8-15(9-7-14)18(20)17-11-16(19)10-5-13(17)3/h5-12,18H,4H2,1-3H3
InChIKeyLDZYWKBYWATHJP-UHFFFAOYSA-N
MW396.17 g/mol
LogP6.76
Rot. Bonds4

About 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene

4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene (PubChem CID 65311990) has the molecular formula C18H20Br2 and a molecular weight of 396.17 g/mol. Its IUPAC name is 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
PubChem CID65311990
Molecular FormulaC18H20Br2
Molecular Weight396.17 g/mol
Exact Mass393.99
IUPAC Name4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
SMILESCCC(C)c1ccc(C(Br)c2cc(Br)ccc2C)cc1
InChIInChI=1S/C18H20Br2/c1-4-12(2)14-6-8-15(9-7-14)18(20)17-11-16(19)10-5-13(17)3/h5-12,18H,4H2,1-3H3
InChIKeyLDZYWKBYWATHJP-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 81476566
4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
CID 63430121
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine;hydrochloride
CID 171203844
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600
1-(5-bromo-2-methylphenyl)-N,N-dimethylethanamine
CID 116914675
(4-bromophenyl)-(4-butan-2-ylphenyl)methanamine
CID 43096152
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
5-[bromo-(5-bromo-2-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 65311708
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The IUPAC name of 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene (CID 65311990) is 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The canonical SMILES for 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene is CCC(C)c1ccc(C(Br)c2cc(Br)ccc2C)cc1.
What is the InChIKey of 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The InChIKey is LDZYWKBYWATHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2/c1-4-12(2)14-6-8-15(9-7-14)18(20)17-11-16(19)10-5-13(17)3/h5-12,18H,4H2,1-3H3.
What are the key properties of 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene has a molecular weight of 396.17 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene is sourced from PubChem (CID 65311990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).