2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide

C13H19N3O4 — CID 103913981

IUPAC2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C(N)=O)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)12(13(14)17)15-7-9-6-10(16(18)19)4-5-11(9)20-3/h4-6,8,12,15H,7H2,1-3H3,(H2,14,17)
InChIKeyGNNZIYKJGIAKRG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.20
Rot. Bonds7

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

2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide (PubChem CID 103913981) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
PubChem CID103913981
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C(N)=O)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)12(13(14)17)15-7-9-6-10(16(18)19)4-5-11(9)20-3/h4-6,8,12,15H,7H2,1-3H3,(H2,14,17)
InChIKeyGNNZIYKJGIAKRG-UHFFFAOYSA-N
XLogP1.20
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.20
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

2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
2-[(2-methoxy-5-nitrophenyl)methylamino]-N-propylpropanamide
CID 60695601
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide (CID 103913981) is 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide is COc1ccc([N+](=O)[O-])cc1CNC(C(N)=O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide?
The InChIKey is GNNZIYKJGIAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)12(13(14)17)15-7-9-6-10(16(18)19)4-5-11(9)20-3/h4-6,8,12,15H,7H2,1-3H3,(H2,14,17).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide?
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide has a molecular weight of 281.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 103913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).