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

C19H24N2O3 — CID 600524

IUPAC2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol
SMILESCC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O3/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
InChIKeyZWGSZJOTHVROSV-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.58
Rot. Bonds8

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

2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol (PubChem CID 600524) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol
PubChem CID600524
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol
SMILESCC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O3/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
InChIKeyZWGSZJOTHVROSV-UHFFFAOYSA-N
XLogP3.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.58
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?
The IUPAC name of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol (CID 600524) is 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol is CC(CCc1ccccc1)N(C)CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol?
The InChIKey is ZWGSZJOTHVROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/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.
What are the key properties of 2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol?
2-[methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol has a molecular weight of 328.41 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 600524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).