1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone

C15H20N2O3 — CID 62872294

IUPAC1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
SMILESCCCCN(c1ccc([N+](=O)[O-])cc1C(C)=O)C1CC1
InChIInChI=1S/C15H20N2O3/c1-3-4-9-16(12-5-6-12)15-8-7-13(17(19)20)10-14(15)11(2)18/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyOADIZQWXMLIUHT-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone

1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone (PubChem CID 62872294) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
PubChem CID62872294
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
SMILESCCCCN(c1ccc([N+](=O)[O-])cc1C(C)=O)C1CC1
InChIInChI=1S/C15H20N2O3/c1-3-4-9-16(12-5-6-12)15-8-7-13(17(19)20)10-14(15)11(2)18/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyOADIZQWXMLIUHT-UHFFFAOYSA-N
XLogP3.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
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'}

Analyze 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone (CID 62872294) is 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone is CCCCN(c1ccc([N+](=O)[O-])cc1C(C)=O)C1CC1.
What is the InChIKey of 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone?
The InChIKey is OADIZQWXMLIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-4-9-16(12-5-6-12)15-8-7-13(17(19)20)10-14(15)11(2)18/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone?
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 62872294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).