ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate

C13H18N2O4 — CID 61372410

IUPACethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-19-13(16)8-9-14(2)10-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3
InChIKeySHADSBYQHTTXNE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.98
Rot. Bonds7

About ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate

ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate (PubChem CID 61372410) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
PubChem CID61372410
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-19-13(16)8-9-14(2)10-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3
InChIKeySHADSBYQHTTXNE-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
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'}

Analyze ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
2-(1-aminocyclobutyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 75424637

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate (CID 61372410) is ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate is CCOC(=O)CCN(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate?
The InChIKey is SHADSBYQHTTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-13(16)8-9-14(2)10-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate?
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate has a molecular weight of 266.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate is sourced from PubChem (CID 61372410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).