2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal

C15H20BrNO2 — CID 88564349

IUPAC2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal
SMILESC=C(NC(C)(C=O)c1cccc(Br)c1)OC(C)(C)C
InChIInChI=1S/C15H20BrNO2/c1-11(19-14(2,3)4)17-15(5,10-18)12-7-6-8-13(16)9-12/h6-10,17H,1H2,2-5H3
InChIKeyKQLYRDJZIMARCZ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.74
Rot. Bonds5

About 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal

2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal (PubChem CID 88564349) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal
PubChem CID88564349
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal
SMILESC=C(NC(C)(C=O)c1cccc(Br)c1)OC(C)(C)C
InChIInChI=1S/C15H20BrNO2/c1-11(19-14(2,3)4)17-15(5,10-18)12-7-6-8-13(16)9-12/h6-10,17H,1H2,2-5H3
InChIKeyKQLYRDJZIMARCZ-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
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2-(3-bromophenyl)propan-2-ylcarbamic acid
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2-(3-bromophenyl)but-3-en-2-ol;ethane
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(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
methyl 2-(3-bromophenyl)-2-methylpropanimidate
CID 137433379
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
2-(3-bromophenyl)-1-(ethylamino)propan-2-ol
CID 62773970
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal?
The IUPAC name of 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal (CID 88564349) is 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal.
What is the SMILES notation for 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal?
The canonical SMILES for 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal is C=C(NC(C)(C=O)c1cccc(Br)c1)OC(C)(C)C.
What is the InChIKey of 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal?
The InChIKey is KQLYRDJZIMARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11(19-14(2,3)4)17-15(5,10-18)12-7-6-8-13(16)9-12/h6-10,17H,1H2,2-5H3.
What are the key properties of 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal?
2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal has a molecular weight of 326.23 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal is sourced from PubChem (CID 88564349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).