3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal

C13H17Cl2NO2 — CID 175095485

IUPAC3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal
SMILESCC(C)(C)ONC(C=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-16-10(8-17)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,16H,6H2,1-3H3
InChIKeyYBWAYVMKFHHNQC-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.42
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal

3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal (PubChem CID 175095485) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal
PubChem CID175095485
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal
SMILESCC(C)(C)ONC(C=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-16-10(8-17)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,16H,6H2,1-3H3
InChIKeyYBWAYVMKFHHNQC-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(3,4-dichlorophenyl)propan-2-yl]formamide
CID 171093295
1-(3,4-dichlorophenyl)-N-ethyl-4-methylpent-3-en-2-amine
CID 79190086
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
1-(3,4-dichlorophenyl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724752
1-(3,4-dichlorophenyl)-4,4-dimethylpentan-2-ol
CID 63046678
3-(3,4-dichlorophenyl)-2-hydroxy-2-methylpropanal
CID 66039817
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 141405231
1-(3,4-dichlorophenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79054154

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal (CID 175095485) is 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal is CC(C)(C)ONC(C=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal?
The InChIKey is YBWAYVMKFHHNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,3)18-16-10(8-17)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,16H,6H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal?
3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal has a molecular weight of 290.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxyamino]propanal is sourced from PubChem (CID 175095485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).