N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide

C13H20N4O3 — CID 80788354

IUPACN-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
SMILESCCCNc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-4-15-11-7-12(9-13(8-11)17(19)20)16-6-5-14-10(2)18/h7-9,15-16H,3-6H2,1-2H3,(H,14,18)
InChIKeyCBIYIKKXGUQCTF-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.96
Rot. Bonds8

About N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide

N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide (PubChem CID 80788354) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
PubChem CID80788354
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
SMILESCCCNc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-4-15-11-7-12(9-13(8-11)17(19)20)16-6-5-14-10(2)18/h7-9,15-16H,3-6H2,1-2H3,(H,14,18)
InChIKeyCBIYIKKXGUQCTF-UHFFFAOYSA-N
XLogP1.96
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
CID 80788196
N-ethyl-2-[3-nitro-5-(propylamino)anilino]propanamide
CID 80783432
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide (CID 80788354) is N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide is CCCNc1cc(NCCNC(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide?
The InChIKey is CBIYIKKXGUQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-4-15-11-7-12(9-13(8-11)17(19)20)16-6-5-14-10(2)18/h7-9,15-16H,3-6H2,1-2H3,(H,14,18).
What are the key properties of N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide?
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide is sourced from PubChem (CID 80788354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).