2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide

C12H17N3O4 — CID 81150215

IUPAC2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(12(16)13-2)14-7-9-4-10(15(17)18)6-11(5-9)19-3/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyXPFDFRUBJZFKRU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.83
Rot. Bonds6

About 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide

2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide (PubChem CID 81150215) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
PubChem CID81150215
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(12(16)13-2)14-7-9-4-10(15(17)18)6-11(5-9)19-3/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyXPFDFRUBJZFKRU-UHFFFAOYSA-N
XLogP0.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide?
The IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide (CID 81150215) is 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide is CNC(=O)C(C)NCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide?
The InChIKey is XPFDFRUBJZFKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(12(16)13-2)14-7-9-4-10(15(17)18)6-11(5-9)19-3/h4-6,8,14H,7H2,1-3H3,(H,13,16).
What are the key properties of 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide?
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide has a molecular weight of 267.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide is sourced from PubChem (CID 81150215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).