methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate

C19H20BrNO4 — CID 10386599

IUPACmethyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(OC)c1Br)/N=C/c1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-23-16-10-9-14(17(20)18(16)24-2)11-15(19(22)25-3)21-12-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3/b21-12+
InChIKeySLCKENLHSUABCY-CIAFOILYSA-N
MW406.28 g/mol
LogP3.67
Rot. Bonds7

About methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate

methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate (PubChem CID 10386599) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
PubChem CID10386599
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Namemethyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(OC)c1Br)/N=C/c1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-23-16-10-9-14(17(20)18(16)24-2)11-15(19(22)25-3)21-12-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3/b21-12+
InChIKeySLCKENLHSUABCY-CIAFOILYSA-N
XLogP3.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
CID 101250740
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
CID 101036818
3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912182

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate (CID 10386599) is methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)c(OC)c1Br)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate?
The InChIKey is SLCKENLHSUABCY-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-23-16-10-9-14(17(20)18(16)24-2)11-15(19(22)25-3)21-12-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3/b21-12+.
What are the key properties of methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate?
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate has a molecular weight of 406.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 10386599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).