2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide

C13H19N3O4 — CID 103109301

IUPAC2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
SMILESCOCCC(N)C(=O)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H19N3O4/c1-9-10(4-3-5-12(9)16(18)19)8-15-13(17)11(14)6-7-20-2/h3-5,11H,6-8,14H2,1-2H3,(H,15,17)
InChIKeySVMXNJGBLFBRQC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.88
Rot. Bonds7

About 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide

2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide (PubChem CID 103109301) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
PubChem CID103109301
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
SMILESCOCCC(N)C(=O)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H19N3O4/c1-9-10(4-3-5-12(9)16(18)19)8-15-13(17)11(14)6-7-20-2/h3-5,11H,6-8,14H2,1-2H3,(H,15,17)
InChIKeySVMXNJGBLFBRQC-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
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-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-amino-4-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 62473216
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
CID 103112801
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The IUPAC name of 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide (CID 103109301) is 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The canonical SMILES for 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide is COCCC(N)C(=O)NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The InChIKey is SVMXNJGBLFBRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-10(4-3-5-12(9)16(18)19)8-15-13(17)11(14)6-7-20-2/h3-5,11H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide has a molecular weight of 281.31 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 103109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).