2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol

C18H22N2O3 — CID 109380448

IUPAC2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
SMILESCCc1ccc(C(CO)NCc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N2O3/c1-3-14-6-8-16(9-7-14)17(12-21)19-11-15-5-4-13(2)18(10-15)20(22)23/h4-10,17,19,21H,3,11-12H2,1-2H3
InChIKeyCPPWGHSHONPTBA-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.29
Rot. Bonds7

About 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol

2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol (PubChem CID 109380448) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
PubChem CID109380448
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
SMILESCCc1ccc(C(CO)NCc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N2O3/c1-3-14-6-8-16(9-7-14)17(12-21)19-11-15-5-4-13(2)18(10-15)20(22)23/h4-10,17,19,21H,3,11-12H2,1-2H3
InChIKeyCPPWGHSHONPTBA-UHFFFAOYSA-N
XLogP3.29
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.29
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

1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol?
The IUPAC name of 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol (CID 109380448) is 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol.
What is the SMILES notation for 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol?
The canonical SMILES for 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol is CCc1ccc(C(CO)NCc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol?
The InChIKey is CPPWGHSHONPTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-14-6-8-16(9-7-14)17(12-21)19-11-15-5-4-13(2)18(10-15)20(22)23/h4-10,17,19,21H,3,11-12H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol?
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol has a molecular weight of 314.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol is sourced from PubChem (CID 109380448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).