2-bromo-4-(4-methoxyphenyl)-3-methylbutanal

C12H15BrO2 — CID 87581235

IUPAC2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(CC(C)C(Br)C=O)cc1
InChIInChI=1S/C12H15BrO2/c1-9(12(13)8-14)7-10-3-5-11(15-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3
InChIKeyCTMOIUPWHGRBHU-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.84
Rot. Bonds5

About 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal

2-bromo-4-(4-methoxyphenyl)-3-methylbutanal (PubChem CID 87581235) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal.

Molecular Properties

Compound Name2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
PubChem CID87581235
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(CC(C)C(Br)C=O)cc1
InChIInChI=1S/C12H15BrO2/c1-9(12(13)8-14)7-10-3-5-11(15-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3
InChIKeyCTMOIUPWHGRBHU-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
CID 87566123
1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
CID 63543807
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
2-cyclopropyl-3-(4-methoxyphenyl)propanal
CID 83832511
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
(2S)-2-[(4-methoxyphenyl)methylamino]propanal
CID 151027433
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
1,4-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 141467393

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal?
The IUPAC name of 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal (CID 87581235) is 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal.
What is the SMILES notation for 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal?
The canonical SMILES for 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal is COc1ccc(CC(C)C(Br)C=O)cc1.
What is the InChIKey of 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal?
The InChIKey is CTMOIUPWHGRBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(12(13)8-14)7-10-3-5-11(15-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3.
What are the key properties of 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal?
2-bromo-4-(4-methoxyphenyl)-3-methylbutanal has a molecular weight of 271.15 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-methoxyphenyl)-3-methylbutanal is sourced from PubChem (CID 87581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).