(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol

C16H18N2O3 — CID 103784100

IUPAC(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
SMILESCC(N[C@H](CO)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-12(13-7-9-15(10-8-13)18(20)21)17-16(11-19)14-5-3-2-4-6-14/h2-10,12,16-17,19H,11H2,1H3/t12?,16-/m1/s1
InChIKeyHZAIHDPPNZLUKH-PVQCJRHBSA-N
MW286.33 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol

(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol (PubChem CID 103784100) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
PubChem CID103784100
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
SMILESCC(N[C@H](CO)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-12(13-7-9-15(10-8-13)18(20)21)17-16(11-19)14-5-3-2-4-6-14/h2-10,12,16-17,19H,11H2,1H3/t12?,16-/m1/s1
InChIKeyHZAIHDPPNZLUKH-PVQCJRHBSA-N
XLogP2.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
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

N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
(2S)-2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 103729730
2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 55158261
2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
(2S)-2-[1-(4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103784104
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
5-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 107706519
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
CID 11290873
(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
CID 111521938
(2S)-2-[1-(4-ethoxyphenyl)ethylamino]-2-phenylethanol
CID 103784132
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol?
The IUPAC name of (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol (CID 103784100) is (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol is CC(N[C@H](CO)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol?
The InChIKey is HZAIHDPPNZLUKH-PVQCJRHBSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(13-7-9-15(10-8-13)18(20)21)17-16(11-19)14-5-3-2-4-6-14/h2-10,12,16-17,19H,11H2,1H3/t12?,16-/m1/s1.
What are the key properties of (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol?
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol has a molecular weight of 286.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol is sourced from PubChem (CID 103784100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).