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

C21H27ClN2O3 — CID 2853303

IUPAC1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride
SMILESC=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/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;1H
InChIKeySXNZLPDUNOSNEB-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.56
Rot. Bonds10

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

1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride (PubChem CID 2853303) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride
PubChem CID2853303
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride
SMILESC=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/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;1H
InChIKeySXNZLPDUNOSNEB-UHFFFAOYSA-N
XLogP4.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride (CID 2853303) is 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride is C=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1.Cl.
What is the InChIKey of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride?
The InChIKey is SXNZLPDUNOSNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/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;1H.
What are the key properties of 1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride?
1-(3-nitrophenyl)-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethanol;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 4.56, 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;hydrochloride is sourced from PubChem (CID 2853303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).