1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol

C21H26N2O3 — CID 2853304

IUPAC1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol
SMILESC=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-14-22(17(2)12-13-18-8-5-4-6-9-18)16-21(24)19-10-7-11-20(15-19)23(25)26/h3-11,15,17,21,24H,1,12-14,16H2,2H3
InChIKeyUNMNQJGQYLXPDS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.14
Rot. Bonds10

About 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol

1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol (PubChem CID 2853304) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol
PubChem CID2853304
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol
SMILESC=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-14-22(17(2)12-13-18-8-5-4-6-9-18)16-21(24)19-10-7-11-20(15-19)23(25)26/h3-11,15,17,21,24H,1,12-14,16H2,2H3
InChIKeyUNMNQJGQYLXPDS-UHFFFAOYSA-N
XLogP4.14
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]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

(RS)-Nifenalol
CID 6317
Cambridge id 5554298
CID 2852165
Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro-, monohydrochloride
CID 6316
alpha-Methyl-3-nitrobenzenemethanol
CID 223135
1-(3-Nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
2-[1-(4-Nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522705
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
2-Benzylamino-1-(4-nitro-phenyl)-ethanol
CID 2735476
2-Diisopropylamino-1-(3-nitro-phenyl)-ethanol
CID 2900200
5-(3-Nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione
CID 3728444
(4-Nitrophenyl)-(1-phenethylpiperidin-4-YL)methanol
CID 11824002

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol?
The IUPAC name of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol (CID 2853304) is 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol?
The canonical SMILES for 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol is C=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol?
The InChIKey is UNMNQJGQYLXPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-14-22(17(2)12-13-18-8-5-4-6-9-18)16-21(24)19-10-7-11-20(15-19)23(25)26/h3-11,15,17,21,24H,1,12-14,16H2,2H3.
What are the key properties of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol?
1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol has a molecular weight of 354.45 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol is sourced from PubChem (CID 2853304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).