2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene

C18H21Br — CID 55197972

IUPAC2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Br)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C18H21Br/c1-11-8-14(4)17(15(5)9-11)18(19)16-7-6-12(2)13(3)10-16/h6-10,18H,1-5H3
InChIKeyUSQBCWOLWFBABT-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.71
Rot. Bonds2

About 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene

2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene (PubChem CID 55197972) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
PubChem CID55197972
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Br)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C18H21Br/c1-11-8-14(4)17(15(5)9-11)18(19)16-7-6-12(2)13(3)10-16/h6-10,18H,1-5H3
InChIKeyUSQBCWOLWFBABT-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.71
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-3-methylphenyl)methyl]-1,3,5-trimethylbenzene
CID 113396942
2-[bromo-(2,4,6-trimethylphenyl)methyl]naphthalene
CID 63440169
3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442265
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
1-[chloro-(3,4-dimethylphenyl)methyl]-3,5-dimethylbenzene
CID 63430827
1-(3,4-dimethylphenyl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylmethanamine
CID 106883897
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
2-[bromo-(2-bromo-5-methylphenyl)methyl]-1,3,5-trimethylbenzene
CID 81112447
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
(3,4-dimethylphenyl)-(3,5-dimethylphenyl)methanamine
CID 43149143

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene (CID 55197972) is 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C(Br)c2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene?
The InChIKey is USQBCWOLWFBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-11-8-14(4)17(15(5)9-11)18(19)16-7-6-12(2)13(3)10-16/h6-10,18H,1-5H3.
What are the key properties of 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene?
2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 55197972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).