2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol

C14H20N2O4 — CID 106401324

IUPAC2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
SMILESC=CCCOCCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4/c1-2-3-9-20-10-8-15-11-14(17)12-4-6-13(7-5-12)16(18)19/h2,4-7,14-15,17H,1,3,8-11H2
InChIKeyKCAMTZQJGOZTPL-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.81
Rot. Bonds10

About 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol

2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 106401324) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
PubChem CID106401324
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
SMILESC=CCCOCCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4/c1-2-3-9-20-10-8-15-11-14(17)12-4-6-13(7-5-12)16(18)19/h2,4-7,14-15,17H,1,3,8-11H2
InChIKeyKCAMTZQJGOZTPL-UHFFFAOYSA-N
XLogP1.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)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-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol
CID 106401574
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol (CID 106401324) is 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol is C=CCCOCCNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is KCAMTZQJGOZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-9-20-10-8-15-11-14(17)12-4-6-13(7-5-12)16(18)19/h2,4-7,14-15,17H,1,3,8-11H2.
What are the key properties of 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol?
2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 280.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 106401324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).