[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol

C17H20N2O4 — CID 110897394

IUPAC[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
SMILESCCOc1ccc(NCc2ccc(C)c([N+](=O)[O-])c2)cc1CO
InChIInChI=1S/C17H20N2O4/c1-3-23-17-7-6-15(9-14(17)11-20)18-10-13-5-4-12(2)16(8-13)19(21)22/h4-9,18,20H,3,10-11H2,1-2H3
InChIKeyMOLUEMIOZRSYQZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.41
Rot. Bonds7

About [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol

[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol (PubChem CID 110897394) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol.

Molecular Properties

Compound Name[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
PubChem CID110897394
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
SMILESCCOc1ccc(NCc2ccc(C)c([N+](=O)[O-])c2)cc1CO
InChIInChI=1S/C17H20N2O4/c1-3-23-17-7-6-15(9-14(17)11-20)18-10-13-5-4-12(2)16(8-13)19(21)22/h4-9,18,20H,3,10-11H2,1-2H3
InChIKeyMOLUEMIOZRSYQZ-UHFFFAOYSA-N
XLogP3.41
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,4-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60981003
[2-ethoxy-5-[(4-fluorophenyl)methylamino]phenyl]methanol
CID 60980868
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
[5-[(3,5-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60980596
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol?
The IUPAC name of [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol (CID 110897394) is [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol.
What is the SMILES notation for [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol?
The canonical SMILES for [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol is CCOc1ccc(NCc2ccc(C)c([N+](=O)[O-])c2)cc1CO.
What is the InChIKey of [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol?
The InChIKey is MOLUEMIOZRSYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-23-17-7-6-15(9-14(17)11-20)18-10-13-5-4-12(2)16(8-13)19(21)22/h4-9,18,20H,3,10-11H2,1-2H3.
What are the key properties of [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol?
[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol has a molecular weight of 316.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol is sourced from PubChem (CID 110897394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).