N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine

C17H19FN2O4 — CID 2163276

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19FN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3
InChIKeyJIHGHDKHZDUXQH-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.08
Rot. Bonds8

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 2163276) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID2163276
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19FN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3
InChIKeyJIHGHDKHZDUXQH-UHFFFAOYSA-N
XLogP3.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine (CID 2163276) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine is COc1cc(CNCCc2cccc(F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is JIHGHDKHZDUXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3.
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 334.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 2163276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).