2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol

C17H20N2O3 — CID 2861828

IUPAC2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol
SMILESCN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-18(11-10-14-6-3-2-4-7-14)13-17(20)15-8-5-9-16(12-15)19(21)22/h2-9,12,17,20H,10-11,13H2,1H3
InChIKeyWLGAWAJQUXVXOJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.80
Rot. Bonds7

About 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol

2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol (PubChem CID 2861828) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol
PubChem CID2861828
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol
SMILESCN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-18(11-10-14-6-3-2-4-7-14)13-17(20)15-8-5-9-16(12-15)19(21)22/h2-9,12,17,20H,10-11,13H2,1H3
InChIKeyWLGAWAJQUXVXOJ-UHFFFAOYSA-N
XLogP2.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.80
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(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol (CID 2861828) is 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol is CN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol?
The InChIKey is WLGAWAJQUXVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-18(11-10-14-6-3-2-4-7-14)13-17(20)15-8-5-9-16(12-15)19(21)22/h2-9,12,17,20H,10-11,13H2,1H3.
What are the key properties of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol?
2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol has a molecular weight of 300.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 2861828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).