methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate

C13H18N2O4 — CID 61035687

IUPACmethyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-8-14(10-13(16)19-2)9-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3
InChIKeyBMNJPGAIMWZVIT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate

methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate (PubChem CID 61035687) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
PubChem CID61035687
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-8-14(10-13(16)19-2)9-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3
InChIKeyBMNJPGAIMWZVIT-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 methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate 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

methyl 2-(2-nitrophenyl)acetate
CID 520464
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propylamino]acetate
CID 104794477
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate?
The IUPAC name of methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate (CID 61035687) is methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate is CCCN(CC(=O)OC)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate?
The InChIKey is BMNJPGAIMWZVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-8-14(10-13(16)19-2)9-11-6-4-5-7-12(11)15(17)18/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate?
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate 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 methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate is sourced from PubChem (CID 61035687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).