2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene

C18H21BrO — CID 63535406

IUPAC2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCc1ccc(OCc2ccc(C(C)C)cc2)c(CBr)c1
InChIInChI=1S/C18H21BrO/c1-13(2)16-7-5-15(6-8-16)12-20-18-9-4-14(3)10-17(18)11-19/h4-10,13H,11-12H2,1-3H3
InChIKeyYCVQRBSWXYSARQ-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.59
Rot. Bonds5

About 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene

2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene (PubChem CID 63535406) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
PubChem CID63535406
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCc1ccc(OCc2ccc(C(C)C)cc2)c(CBr)c1
InChIInChI=1S/C18H21BrO/c1-13(2)16-7-5-15(6-8-16)12-20-18-9-4-14(3)10-17(18)11-19/h4-10,13H,11-12H2,1-3H3
InChIKeyYCVQRBSWXYSARQ-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.59
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-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
CID 103038481
5-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 63529851
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
1-(bromomethyl)-4-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63534360
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene
CID 102939941
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The IUPAC name of 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene (CID 63535406) is 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene.
What is the SMILES notation for 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The canonical SMILES for 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene is Cc1ccc(OCc2ccc(C(C)C)cc2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The InChIKey is YCVQRBSWXYSARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-13(2)16-7-5-15(6-8-16)12-20-18-9-4-14(3)10-17(18)11-19/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene?
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene has a molecular weight of 333.27 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene is sourced from PubChem (CID 63535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).