1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride

C18H23ClN2O3 — CID 2852165

IUPAC1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride
SMILESCC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H
InChIKeyYRWGEJZMLNDPSQ-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.66
Rot. Bonds8

About 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride

1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride (PubChem CID 2852165) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride
PubChem CID2852165
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride
SMILESCC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H
InChIKeyYRWGEJZMLNDPSQ-UHFFFAOYSA-N
XLogP3.66
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride (CID 2852165) is 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride is CC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride?
The InChIKey is YRWGEJZMLNDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H.
What are the key properties of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride?
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol;hydrochloride is sourced from PubChem (CID 2852165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).