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

C16H18N2O3 — CID 3116031

IUPAC2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
SMILESCN(Cc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(10-14)18(20)21/h2-10,16,19H,11-12H2,1H3
InChIKeySLDBHEPECWDJHV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.76
Rot. Bonds6

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

2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol (PubChem CID 3116031) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
PubChem CID3116031
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
SMILESCN(Cc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(10-14)18(20)21/h2-10,16,19H,11-12H2,1H3
InChIKeySLDBHEPECWDJHV-UHFFFAOYSA-N
XLogP2.76
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.76
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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Related Compounds

3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
(1R)-2-[benzyl(methyl)amino]-1-(3-iodophenyl)ethanol
CID 92857425
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
CID 154840817
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
CID 53350784

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol (CID 3116031) is 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol is CN(Cc1ccccc1)CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol?
The InChIKey is SLDBHEPECWDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(10-14)18(20)21/h2-10,16,19H,11-12H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol?
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol has a molecular weight of 286.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 3116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).