methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate

C13H18N2O5 — CID 81166191

IUPACmethyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-14(9-13(16)20-3)8-10-5-11(15(17)18)7-12(6-10)19-2/h5-7H,4,8-9H2,1-3H3
InChIKeyPTWPMGKNAIBFGG-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.60
Rot. Bonds7

About methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate

methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate (PubChem CID 81166191) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
PubChem CID81166191
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-14(9-13(16)20-3)8-10-5-11(15(17)18)7-12(6-10)19-2/h5-7H,4,8-9H2,1-3H3
InChIKeyPTWPMGKNAIBFGG-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

methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
CID 112649064
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548926
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate (CID 81166191) is methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate is CCN(CC(=O)OC)Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate?
The InChIKey is PTWPMGKNAIBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-14(9-13(16)20-3)8-10-5-11(15(17)18)7-12(6-10)19-2/h5-7H,4,8-9H2,1-3H3.
What are the key properties of methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate?
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate 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 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate is sourced from PubChem (CID 81166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).