methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate

C12H16N2O4 — CID 43200789

IUPACmethyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
SMILESCOC(=O)CNC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8-4-5-10(6-11(8)14(16)17)9(2)13-7-12(15)18-3/h4-6,9,13H,7H2,1-3H3
InChIKeyMGQVQMNSENHDEV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.73
Rot. Bonds5

About methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate

methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate (PubChem CID 43200789) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
PubChem CID43200789
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
SMILESCOC(=O)CNC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8-4-5-10(6-11(8)14(16)17)9(2)13-7-12(15)18-3/h4-6,9,13H,7H2,1-3H3
InChIKeyMGQVQMNSENHDEV-UHFFFAOYSA-N
XLogP1.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
N-ethyl-N-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 103915670
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate?
The IUPAC name of methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate (CID 43200789) is methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate.
What is the SMILES notation for methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate?
The canonical SMILES for methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate is COC(=O)CNC(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate?
The InChIKey is MGQVQMNSENHDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-4-5-10(6-11(8)14(16)17)9(2)13-7-12(15)18-3/h4-6,9,13H,7H2,1-3H3.
What are the key properties of methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate?
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate has a molecular weight of 252.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate is sourced from PubChem (CID 43200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).