3-[1-(3-nitrophenyl)butylamino]propanamide

C13H19N3O3 — CID 43553174

IUPAC3-[1-(3-nitrophenyl)butylamino]propanamide
SMILESCCCC(NCCC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-4-12(15-8-7-13(14)17)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H2,14,17)
InChIKeyKZEVZQHZBJVPHF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds8

About 3-[1-(3-nitrophenyl)butylamino]propanamide

3-[1-(3-nitrophenyl)butylamino]propanamide (PubChem CID 43553174) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[1-(3-nitrophenyl)butylamino]propanamide.

Molecular Properties

Compound Name3-[1-(3-nitrophenyl)butylamino]propanamide
PubChem CID43553174
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[1-(3-nitrophenyl)butylamino]propanamide
SMILESCCCC(NCCC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-4-12(15-8-7-13(14)17)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H2,14,17)
InChIKeyKZEVZQHZBJVPHF-UHFFFAOYSA-N
XLogP1.90
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
2-(3-nitrophenyl)pentanamide
CID 142403572
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-nitrophenyl)butylamino]propanamide?
The IUPAC name of 3-[1-(3-nitrophenyl)butylamino]propanamide (CID 43553174) is 3-[1-(3-nitrophenyl)butylamino]propanamide.
What is the SMILES notation for 3-[1-(3-nitrophenyl)butylamino]propanamide?
The canonical SMILES for 3-[1-(3-nitrophenyl)butylamino]propanamide is CCCC(NCCC(N)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(3-nitrophenyl)butylamino]propanamide?
The InChIKey is KZEVZQHZBJVPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-4-12(15-8-7-13(14)17)10-5-3-6-11(9-10)16(18)19/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H2,14,17).
What are the key properties of 3-[1-(3-nitrophenyl)butylamino]propanamide?
3-[1-(3-nitrophenyl)butylamino]propanamide has a molecular weight of 265.31 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-nitrophenyl)butylamino]propanamide is sourced from PubChem (CID 43553174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).