N-[3-nitro-4-(propylamino)phenyl]propanamide

C12H17N3O3 — CID 90820833

IUPACN-[3-nitro-4-(propylamino)phenyl]propanamide
SMILESCCCNc1ccc(NC(=O)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-7-13-10-6-5-9(14-12(16)4-2)8-11(10)15(17)18/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyIOHCVKJAFVZVIR-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.77
Rot. Bonds6

About N-[3-nitro-4-(propylamino)phenyl]propanamide

N-[3-nitro-4-(propylamino)phenyl]propanamide (PubChem CID 90820833) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[3-nitro-4-(propylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-nitro-4-(propylamino)phenyl]propanamide
PubChem CID90820833
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[3-nitro-4-(propylamino)phenyl]propanamide
SMILESCCCNc1ccc(NC(=O)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-7-13-10-6-5-9(14-12(16)4-2)8-11(10)15(17)18/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyIOHCVKJAFVZVIR-UHFFFAOYSA-N
XLogP2.77
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.77
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

N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
2-(2-fluoro-4-methylanilino)-N-(4-methyl-3-nitrophenyl)acetamide
CID 26438397
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(propylamino)phenyl]propanamide?
The IUPAC name of N-[3-nitro-4-(propylamino)phenyl]propanamide (CID 90820833) is N-[3-nitro-4-(propylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-nitro-4-(propylamino)phenyl]propanamide?
The canonical SMILES for N-[3-nitro-4-(propylamino)phenyl]propanamide is CCCNc1ccc(NC(=O)CC)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-nitro-4-(propylamino)phenyl]propanamide?
The InChIKey is IOHCVKJAFVZVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-7-13-10-6-5-9(14-12(16)4-2)8-11(10)15(17)18/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of N-[3-nitro-4-(propylamino)phenyl]propanamide?
N-[3-nitro-4-(propylamino)phenyl]propanamide has a molecular weight of 251.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(propylamino)phenyl]propanamide is sourced from PubChem (CID 90820833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).