1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine

C23H23FN2O4 — CID 18334078

IUPAC1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(OC)cc(C(C)NC(c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23FN2O4/c1-15(18-12-21(29-2)14-22(13-18)30-3)25-23(16-7-9-19(24)10-8-16)17-5-4-6-20(11-17)26(27)28/h4-15,23,25H,1-3H3
InChIKeyLEMZCIYBYAWGJO-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.19
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine

1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine (PubChem CID 18334078) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine
PubChem CID18334078
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(OC)cc(C(C)NC(c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23FN2O4/c1-15(18-12-21(29-2)14-22(13-18)30-3)25-23(16-7-9-19(24)10-8-16)17-5-4-6-20(11-17)26(27)28/h4-15,23,25H,1-3H3
InChIKeyLEMZCIYBYAWGJO-UHFFFAOYSA-N
XLogP5.19
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine (CID 18334078) is 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine is COc1cc(OC)cc(C(C)NC(c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine?
The InChIKey is LEMZCIYBYAWGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-15(18-12-21(29-2)14-22(13-18)30-3)25-23(16-7-9-19(24)10-8-16)17-5-4-6-20(11-17)26(27)28/h4-15,23,25H,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine?
1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine has a molecular weight of 410.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 18334078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).