3-[2-bromo-6-(dimethylamino)phenyl]propanal

C11H14BrNO — CID 117117777

IUPAC3-[2-bromo-6-(dimethylamino)phenyl]propanal
SMILESCN(C)c1cccc(Br)c1CCC=O
InChIInChI=1S/C11H14BrNO/c1-13(2)11-7-3-6-10(12)9(11)5-4-8-14/h3,6-8H,4-5H2,1-2H3
InChIKeyCRCCIZAVGABNEE-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.65
Rot. Bonds4

About 3-[2-bromo-6-(dimethylamino)phenyl]propanal

3-[2-bromo-6-(dimethylamino)phenyl]propanal (PubChem CID 117117777) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-[2-bromo-6-(dimethylamino)phenyl]propanal.

Molecular Properties

Compound Name3-[2-bromo-6-(dimethylamino)phenyl]propanal
PubChem CID117117777
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-[2-bromo-6-(dimethylamino)phenyl]propanal
SMILESCN(C)c1cccc(Br)c1CCC=O
InChIInChI=1S/C11H14BrNO/c1-13(2)11-7-3-6-10(12)9(11)5-4-8-14/h3,6-8H,4-5H2,1-2H3
InChIKeyCRCCIZAVGABNEE-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.65
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

1-[2-bromo-6-(dimethylamino)phenyl]propan-2-one
CID 117114995
3-(2,6-dimethylphenyl)propanal
CID 73014071
3-bromo-N,N,2-trimethylaniline
CID 107640986
3-amino-1-[2-bromo-6-(dimethylamino)phenyl]propan-1-one
CID 115113463
3-[2-[methyl(propan-2-yl)amino]phenyl]propanal
CID 176690598
2-amino-1-[2-bromo-6-(dimethylamino)phenyl]ethanol
CID 117115338
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
2-(1-aminoethyl)-3-bromo-N,N-dimethylaniline
CID 117110973
2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid
CID 143459816
lithium;N,N-dimethyl-2,3-dipropylaniline;hydride
CID 174875371
3-[2-(diethylamino)phenyl]propanal
CID 117293834
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(dimethylamino)phenyl]propanal?
The IUPAC name of 3-[2-bromo-6-(dimethylamino)phenyl]propanal (CID 117117777) is 3-[2-bromo-6-(dimethylamino)phenyl]propanal.
What is the SMILES notation for 3-[2-bromo-6-(dimethylamino)phenyl]propanal?
The canonical SMILES for 3-[2-bromo-6-(dimethylamino)phenyl]propanal is CN(C)c1cccc(Br)c1CCC=O.
What is the InChIKey of 3-[2-bromo-6-(dimethylamino)phenyl]propanal?
The InChIKey is CRCCIZAVGABNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-13(2)11-7-3-6-10(12)9(11)5-4-8-14/h3,6-8H,4-5H2,1-2H3.
What are the key properties of 3-[2-bromo-6-(dimethylamino)phenyl]propanal?
3-[2-bromo-6-(dimethylamino)phenyl]propanal has a molecular weight of 256.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(dimethylamino)phenyl]propanal is sourced from PubChem (CID 117117777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).