N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

C20H26N2O6 — CID 1379415

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H26N2O6/c1-21(9-8-14-6-7-17(25-2)18(10-14)26-3)13-15-11-19(27-4)20(28-5)12-16(15)22(23)24/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyCYAOQMNQLJSHQA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.30
Rot. Bonds10

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine (PubChem CID 1379415) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
PubChem CID1379415
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H26N2O6/c1-21(9-8-14-6-7-17(25-2)18(10-14)26-3)13-15-11-19(27-4)20(28-5)12-16(15)22(23)24/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyCYAOQMNQLJSHQA-UHFFFAOYSA-N
XLogP3.30
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine (CID 1379415) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine is COc1ccc(CCN(C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The InChIKey is CYAOQMNQLJSHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-21(9-8-14-6-7-17(25-2)18(10-14)26-3)13-15-11-19(27-4)20(28-5)12-16(15)22(23)24/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine has a molecular weight of 390.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 1379415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).