methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate

C13H18N2O5 — CID 62011082

IUPACmethyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-14(7-6-13(16)20-3)9-10-4-5-12(19-2)11(8-10)15(17)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyVDBPAMWHHYHKGF-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.60
Rot. Bonds7

About methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate

methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate (PubChem CID 62011082) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
PubChem CID62011082
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-14(7-6-13(16)20-3)9-10-4-5-12(19-2)11(8-10)15(17)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyVDBPAMWHHYHKGF-UHFFFAOYSA-N
XLogP1.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
CID 87015074
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate (CID 62011082) is methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate?
The InChIKey is VDBPAMWHHYHKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-14(7-6-13(16)20-3)9-10-4-5-12(19-2)11(8-10)15(17)18/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate?
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate has a molecular weight of 282.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).