2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol

C15H23N3O3 — CID 102875643

IUPAC2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
SMILESCCCNc1cccc(N(CCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-2-9-16-13-7-4-8-14(15(13)18(20)21)17(10-11-19)12-5-3-6-12/h4,7-8,12,16,19H,2-3,5-6,9-11H2,1H3
InChIKeyBZMQECMGKGXWSK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.77
Rot. Bonds8

About 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol

2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol (PubChem CID 102875643) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol.

Molecular Properties

Compound Name2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
PubChem CID102875643
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
SMILESCCCNc1cccc(N(CCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-2-9-16-13-7-4-8-14(15(13)18(20)21)17(10-11-19)12-5-3-6-12/h4,7-8,12,16,19H,2-3,5-6,9-11H2,1H3
InChIKeyBZMQECMGKGXWSK-UHFFFAOYSA-N
XLogP2.77
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
CID 102868498
2-[cyclobutyl-[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanol
CID 102875746
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529

Frequently Asked Questions

What is the IUPAC name of 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol?
The IUPAC name of 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol (CID 102875643) is 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol.
What is the SMILES notation for 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol?
The canonical SMILES for 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol is CCCNc1cccc(N(CCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol?
The InChIKey is BZMQECMGKGXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-9-16-13-7-4-8-14(15(13)18(20)21)17(10-11-19)12-5-3-6-12/h4,7-8,12,16,19H,2-3,5-6,9-11H2,1H3.
What are the key properties of 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol?
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol has a molecular weight of 293.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol is sourced from PubChem (CID 102875643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).