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

C17H21ClN2O3 — CID 2861827

IUPAC2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H20N2O3.ClH/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;1H
InChIKeyNUXPQRPXJMBGGX-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.22
Rot. Bonds7

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

2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (PubChem CID 2861827) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
PubChem CID2861827
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H20N2O3.ClH/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;1H
InChIKeyNUXPQRPXJMBGGX-UHFFFAOYSA-N
XLogP3.22
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.22
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;hydrochloride?
The IUPAC name of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (CID 2861827) is 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride is CN(CCc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The InChIKey is NUXPQRPXJMBGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.ClH/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;1H.
What are the key properties of 2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
2-[methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 3.22, 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;hydrochloride is sourced from PubChem (CID 2861827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).