3-bromo-2-(4-propan-2-yloxyphenyl)propanal

C12H15BrO2 — CID 174671916

IUPAC3-bromo-2-(4-propan-2-yloxyphenyl)propanal
SMILESCC(C)Oc1ccc(C(C=O)CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-9(2)15-12-5-3-10(4-6-12)11(7-13)8-14/h3-6,8-9,11H,7H2,1-2H3
InChIKeyITPUYXMXYQMFBJ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.15
Rot. Bonds5

About 3-bromo-2-(4-propan-2-yloxyphenyl)propanal

3-bromo-2-(4-propan-2-yloxyphenyl)propanal (PubChem CID 174671916) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-bromo-2-(4-propan-2-yloxyphenyl)propanal.

Molecular Properties

Compound Name3-bromo-2-(4-propan-2-yloxyphenyl)propanal
PubChem CID174671916
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-bromo-2-(4-propan-2-yloxyphenyl)propanal
SMILESCC(C)Oc1ccc(C(C=O)CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-9(2)15-12-5-3-10(4-6-12)11(7-13)8-14/h3-6,8-9,11H,7H2,1-2H3
InChIKeyITPUYXMXYQMFBJ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
2-(4-propan-2-yloxyphenyl)pentan-3-one
CID 79308465
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one
CID 82161492
1-(1-bromobutyl)-4-propan-2-yloxybenzene
CID 63441208
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-propan-2-yloxyphenyl)propanal?
The IUPAC name of 3-bromo-2-(4-propan-2-yloxyphenyl)propanal (CID 174671916) is 3-bromo-2-(4-propan-2-yloxyphenyl)propanal.
What is the SMILES notation for 3-bromo-2-(4-propan-2-yloxyphenyl)propanal?
The canonical SMILES for 3-bromo-2-(4-propan-2-yloxyphenyl)propanal is CC(C)Oc1ccc(C(C=O)CBr)cc1.
What is the InChIKey of 3-bromo-2-(4-propan-2-yloxyphenyl)propanal?
The InChIKey is ITPUYXMXYQMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(2)15-12-5-3-10(4-6-12)11(7-13)8-14/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of 3-bromo-2-(4-propan-2-yloxyphenyl)propanal?
3-bromo-2-(4-propan-2-yloxyphenyl)propanal has a molecular weight of 271.15 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-propan-2-yloxyphenyl)propanal is sourced from PubChem (CID 174671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).