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

C19H25ClN2O3 — CID 16682035

IUPAC2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H24N2O3.ClH/c1-15(11-12-16-7-4-3-5-8-16)20(2)14-19(22)17-9-6-10-18(13-17)21(23)24;/h3-10,13,15,19,22H,11-12,14H2,1-2H3;1H
InChIKeyRUEHZTPNJSGJAM-UHFFFAOYSA-N
MW364.87 g/mol
LogP4.00
Rot. Bonds8

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

2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (PubChem CID 16682035) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
PubChem CID16682035
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H24N2O3.ClH/c1-15(11-12-16-7-4-3-5-8-16)20(2)14-19(22)17-9-6-10-18(13-17)21(23)24;/h3-10,13,15,19,22H,11-12,14H2,1-2H3;1H
InChIKeyRUEHZTPNJSGJAM-UHFFFAOYSA-N
XLogP4.00
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
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 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The IUPAC name of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (CID 16682035) is 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride is CC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The InChIKey is RUEHZTPNJSGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.ClH/c1-15(11-12-16-7-4-3-5-8-16)20(2)14-19(22)17-9-6-10-18(13-17)21(23)24;/h3-10,13,15,19,22H,11-12,14H2,1-2H3;1H.
What are the key properties of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride has a molecular weight of 364.87 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride is sourced from PubChem (CID 16682035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).