3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide

C13H19N3O5 — CID 119274215

IUPAC3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
SMILESCOc1cc(CCNC(=O)CCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-20-11-7-9(4-6-15-13(17)3-5-14)10(16(18)19)8-12(11)21-2/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyBMLBRNMJJXKCBS-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.62
Rot. Bonds8

About 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide

3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide (PubChem CID 119274215) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
PubChem CID119274215
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
SMILESCOc1cc(CCNC(=O)CCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-20-11-7-9(4-6-15-13(17)3-5-14)10(16(18)19)8-12(11)21-2/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyBMLBRNMJJXKCBS-UHFFFAOYSA-N
XLogP0.62
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
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

3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18120256
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
3-amino-N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]propanamide
CID 115153004
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide (CID 119274215) is 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide is COc1cc(CCNC(=O)CCN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The InChIKey is BMLBRNMJJXKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-20-11-7-9(4-6-15-13(17)3-5-14)10(16(18)19)8-12(11)21-2/h7-8H,3-6,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide has a molecular weight of 297.31 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 119274215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).