1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene

C17H19BrO — CID 63441349

IUPAC1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCc1cccc(C(Br)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C17H19BrO/c1-12(2)19-16-9-7-14(8-10-16)17(18)15-6-4-5-13(3)11-15/h4-12,17H,1-3H3
InChIKeyXDFFLTMFHVTRFV-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.27
Rot. Bonds4

About 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene

1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene (PubChem CID 63441349) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
PubChem CID63441349
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCc1cccc(C(Br)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C17H19BrO/c1-12(2)19-16-9-7-14(8-10-16)17(18)15-6-4-5-13(3)11-15/h4-12,17H,1-3H3
InChIKeyXDFFLTMFHVTRFV-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.27
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

1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
2-(3-methylphenyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 62389400
2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
CID 79742867
5-[bromo-(3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440661
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene?
The IUPAC name of 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene (CID 63441349) is 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene?
The canonical SMILES for 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene is Cc1cccc(C(Br)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene?
The InChIKey is XDFFLTMFHVTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-12(2)19-16-9-7-14(8-10-16)17(18)15-6-4-5-13(3)11-15/h4-12,17H,1-3H3.
What are the key properties of 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene?
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene is sourced from PubChem (CID 63441349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).