2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene

C19H22Br2O — CID 20821575

IUPAC2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene
SMILESCOc1ccc(C(C)(C)c2ccc(C)c(CBr)c2)cc1CBr
InChIInChI=1S/C19H22Br2O/c1-13-5-6-16(9-14(13)11-20)19(2,3)17-7-8-18(22-4)15(10-17)12-21/h5-10H,11-12H2,1-4H3
InChIKeyYAGKXTNTXIGFSR-UHFFFAOYSA-N
MW426.19 g/mol
LogP6.12
Rot. Bonds5

About 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene

2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene (PubChem CID 20821575) has the molecular formula C19H22Br2O and a molecular weight of 426.19 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene
PubChem CID20821575
Molecular FormulaC19H22Br2O
Molecular Weight426.19 g/mol
Exact Mass424.00
IUPAC Name2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene
SMILESCOc1ccc(C(C)(C)c2ccc(C)c(CBr)c2)cc1CBr
InChIInChI=1S/C19H22Br2O/c1-13-5-6-16(9-14(13)11-20)19(2,3)17-7-8-18(22-4)15(10-17)12-21/h5-10H,11-12H2,1-4H3
InChIKeyYAGKXTNTXIGFSR-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.19
LogP ≤ 56.12
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

2,4-Bis(1,1-dimethylethyl)-6-((4-methoxyphenyl)methyl)phenol
CID 100577
Benzene, 2-(1,1-dimethylethyl)-1-methoxy-4-methyl-
CID 162067
Magreth-11b
CID 53392954
Di-O-methylhonokiol
CID 325144
2,4''-Dimethoxy-5,3''-dipropyl-biphenyl
CID 45267390
1-Methoxy-4,7-dimethyl-2-propan-2-ylnaphthalene
CID 85866488
1-Methoxy-4-(2-phenylpropan-2-yl)benzene
CID 244546
2,2-Bis(4-methoxyphenyl)propane
CID 617780
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 484400
5-Methoxy-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene
CID 226702
Magreth-11a
CID 53392953
Magreth-11c
CID 54592206

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene?
The IUPAC name of 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene (CID 20821575) is 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene?
The canonical SMILES for 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene is COc1ccc(C(C)(C)c2ccc(C)c(CBr)c2)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene?
The InChIKey is YAGKXTNTXIGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2O/c1-13-5-6-16(9-14(13)11-20)19(2,3)17-7-8-18(22-4)15(10-17)12-21/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene?
2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene has a molecular weight of 426.19 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[2-[3-(bromomethyl)-4-methoxyphenyl]propan-2-yl]-1-methylbenzene is sourced from PubChem (CID 20821575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).