2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide

C13H19N3O4 — CID 62901529

IUPAC2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
SMILESCCNCc1ccc(OC(CC)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-11(13(14)17)20-12-6-5-9(8-15-4-2)7-10(12)16(18)19/h5-7,11,15H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyALJMQZNBTSHKQG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.35
Rot. Bonds8

About 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide

2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide (PubChem CID 62901529) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide.

Molecular Properties

Compound Name2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
PubChem CID62901529
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
SMILESCCNCc1ccc(OC(CC)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-11(13(14)17)20-12-6-5-9(8-15-4-2)7-10(12)16(18)19/h5-7,11,15H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyALJMQZNBTSHKQG-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
2-[2-methoxy-4-(propylaminomethyl)phenoxy]butanamide
CID 62899820
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide?
The IUPAC name of 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide (CID 62901529) is 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide.
What is the SMILES notation for 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide?
The canonical SMILES for 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide is CCNCc1ccc(OC(CC)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide?
The InChIKey is ALJMQZNBTSHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-11(13(14)17)20-12-6-5-9(8-15-4-2)7-10(12)16(18)19/h5-7,11,15H,3-4,8H2,1-2H3,(H2,14,17).
What are the key properties of 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide?
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide has a molecular weight of 281.31 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide is sourced from PubChem (CID 62901529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).