2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide

C13H19N3O4 — CID 62114280

IUPAC2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Oc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-6-15-13(17)9(2)20-12-7-10(8-14)4-5-11(12)16(18)19/h4-5,7,9H,3,6,8,14H2,1-2H3,(H,15,17)
InChIKeyUDKUXZIBJWUZCJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.35
Rot. Bonds7

About 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide

2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide (PubChem CID 62114280) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
PubChem CID62114280
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Oc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-6-15-13(17)9(2)20-12-7-10(8-14)4-5-11(12)16(18)19/h4-5,7,9H,3,6,8,14H2,1-2H3,(H,15,17)
InChIKeyUDKUXZIBJWUZCJ-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
2-[4-(aminomethyl)phenoxy]-N-propylpropanamide
CID 43115802
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601
(2R)-2-[5-(aminomethyl)-2-nitrophenoxy]-1-morpholin-4-ylpropan-1-one
CID 59924430
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
2-[4-(aminomethyl)-2-chlorophenoxy]-N-pentylpropanamide
CID 61389141
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659
N-(4-ethylphenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 16958827
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide (CID 62114280) is 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide is CCCNC(=O)C(C)Oc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide?
The InChIKey is UDKUXZIBJWUZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-6-15-13(17)9(2)20-12-7-10(8-14)4-5-11(12)16(18)19/h4-5,7,9H,3,6,8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide?
2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide has a molecular weight of 281.31 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide is sourced from PubChem (CID 62114280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).