3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal

C13H15BrO2 — CID 117454997

IUPAC3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal
SMILESO=CCCc1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C13H15BrO2/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h5-8,10H,1-4,9H2
InChIKeyCCFIKZDVYAOSDG-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.37
Rot. Bonds6

About 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal

3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal (PubChem CID 117454997) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal
PubChem CID117454997
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal
SMILESO=CCCc1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C13H15BrO2/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h5-8,10H,1-4,9H2
InChIKeyCCFIKZDVYAOSDG-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 60906211
3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal
CID 117384880
[5-bromo-2-(cyclopentylmethoxy)phenyl]methanamine
CID 61344976
4-bromo-2-(chloromethyl)-1-(cyclohexylmethoxy)benzene
CID 28981481
N-[[5-bromo-2-(cyclobutylmethoxy)phenyl]methyl]hydroxylamine
CID 117461140
4-bromo-2-(cyclopropylmethoxy)-1-iodobenzene
CID 147305100
4-bromo-1-(cyclopropylmethoxy)-2-(difluoromethyl)benzene
CID 165416562
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
(3R)-3-[(4-bromo-2-ethylphenoxy)methyl]piperidine
CID 86321965
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191
1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone
CID 117480153
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal?
The IUPAC name of 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal (CID 117454997) is 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal.
What is the SMILES notation for 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal?
The canonical SMILES for 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal is O=CCCc1cc(Br)ccc1OCC1CC1.
What is the InChIKey of 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal?
The InChIKey is CCFIKZDVYAOSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h5-8,10H,1-4,9H2.
What are the key properties of 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal?
3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal has a molecular weight of 283.16 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal is sourced from PubChem (CID 117454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).