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

C13H19N3O4 — CID 120593305

IUPAC4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide
SMILESCOC(CN)CC(=O)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-20-11(9-14)8-13(17)15-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,11H,6-9,14H2,1H3,(H,15,17)
InChIKeyJNVRUVOGSRCXIV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.62
Rot. Bonds8

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

4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide (PubChem CID 120593305) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide
PubChem CID120593305
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide
SMILESCOC(CN)CC(=O)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-20-11(9-14)8-13(17)15-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,11H,6-9,14H2,1H3,(H,15,17)
InChIKeyJNVRUVOGSRCXIV-UHFFFAOYSA-N
XLogP0.62
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.62
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

(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide
CID 119802905
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119802904
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
4-amino-N-[2-(2,6-dichlorophenyl)ethyl]-3-methoxybutanamide
CID 120590079
4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
CID 120587259
4-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-methoxybutanamide
CID 120587964
4-amino-3-methoxy-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 120590294
4-amino-3-methoxy-N-(2-thiophen-2-ylethyl)butanamide;hydrochloride
CID 120587130
3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119802876
4-amino-N-(2-aminoethyl)-3-methoxybutanamide
CID 103155547
4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
CID 113266036

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide?
The IUPAC name of 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide (CID 120593305) is 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide?
The canonical SMILES for 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide is COC(CN)CC(=O)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide?
The InChIKey is JNVRUVOGSRCXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-11(9-14)8-13(17)15-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,11H,6-9,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide?
4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide has a molecular weight of 281.31 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 120593305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).