2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

C18H22N2O5 — CID 2163020

IUPAC2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C18H22N2O5/c1-23-16-9-6-14(17(24-2)18(16)25-3)12-19-11-10-13-4-7-15(8-5-13)20(21)22/h4-9,19H,10-12H2,1-3H3
InChIKeyYXZXUFCLIYMFNI-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.95
Rot. Bonds9

About 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 2163020) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID2163020
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C18H22N2O5/c1-23-16-9-6-14(17(24-2)18(16)25-3)12-19-11-10-13-4-7-15(8-5-13)20(21)22/h4-9,19H,10-12H2,1-3H3
InChIKeyYXZXUFCLIYMFNI-UHFFFAOYSA-N
XLogP2.95
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 2163020) is 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2ccc([N+](=O)[O-])cc2)c(OC)c1OC.
What is the InChIKey of 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is YXZXUFCLIYMFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-23-16-9-6-14(17(24-2)18(16)25-3)12-19-11-10-13-4-7-15(8-5-13)20(21)22/h4-9,19H,10-12H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 346.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).