2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene

C17H18BrClO — CID 63536071

IUPAC2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCC(C)c1ccc(COc2ccc(CCl)cc2Br)cc1
InChIInChI=1S/C17H18BrClO/c1-12(2)15-6-3-13(4-7-15)11-20-17-8-5-14(10-19)9-16(17)18/h3-9,12H,10-11H2,1-2H3
InChIKeySLVPLADGMHXQGX-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.89
Rot. Bonds5

About 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene

2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene (PubChem CID 63536071) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
PubChem CID63536071
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCC(C)c1ccc(COc2ccc(CCl)cc2Br)cc1
InChIInChI=1S/C17H18BrClO/c1-12(2)15-6-3-13(4-7-15)11-20-17-8-5-14(10-19)9-16(17)18/h3-9,12H,10-11H2,1-2H3
InChIKeySLVPLADGMHXQGX-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.89
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-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
4-(chloromethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 28973814
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63534718
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350753
2-chloro-4-(chloromethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63535207
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene (CID 63536071) is 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene is CC(C)c1ccc(COc2ccc(CCl)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene?
The InChIKey is SLVPLADGMHXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-12(2)15-6-3-13(4-7-15)11-20-17-8-5-14(10-19)9-16(17)18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene?
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene has a molecular weight of 353.69 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene is sourced from PubChem (CID 63536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).