4-amino-N-[1-(3-nitrophenyl)propyl]butanamide

C13H19N3O3 — CID 119342113

IUPAC4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
SMILESCCC(NC(=O)CCCN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-12(15-13(17)7-4-8-14)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12H,2,4,7-8,14H2,1H3,(H,15,17)
InChIKeyQCOGGTWHTWYFAB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds7

About 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide

4-amino-N-[1-(3-nitrophenyl)propyl]butanamide (PubChem CID 119342113) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
PubChem CID119342113
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
SMILESCCC(NC(=O)CCCN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-12(15-13(17)7-4-8-14)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12H,2,4,7-8,14H2,1H3,(H,15,17)
InChIKeyQCOGGTWHTWYFAB-UHFFFAOYSA-N
XLogP1.90
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-aminophenyl)-N-[1-(3-nitrophenyl)propyl]propanamide;hydrochloride
CID 120611695
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
4-amino-N-(1-phenylpropyl)butanamide
CID 62305395
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(3-nitrophenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940344
4-methyl-N-[1-(3-nitrophenyl)propyl]-1,3-thiazole-5-carboxamide
CID 71977496

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide?
The IUPAC name of 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide (CID 119342113) is 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide.
What is the SMILES notation for 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide?
The canonical SMILES for 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide is CCC(NC(=O)CCCN)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide?
The InChIKey is QCOGGTWHTWYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-12(15-13(17)7-4-8-14)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12H,2,4,7-8,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide?
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide has a molecular weight of 265.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-nitrophenyl)propyl]butanamide is sourced from PubChem (CID 119342113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).