4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline

C22H32N2O2 — CID 1378271

IUPAC4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H32N2O2/c1-6-24(7-2)20-11-8-19(9-12-20)17-23(3)15-14-18-10-13-21(25-4)22(16-18)26-5/h8-13,16H,6-7,14-15,17H2,1-5H3
InChIKeyITNUOBZVVCQYIR-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.22
Rot. Bonds10

About 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline

4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline (PubChem CID 1378271) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline
PubChem CID1378271
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H32N2O2/c1-6-24(7-2)20-11-8-19(9-12-20)17-23(3)15-14-18-10-13-21(25-4)22(16-18)26-5/h8-13,16H,6-7,14-15,17H2,1-5H3
InChIKeyITNUOBZVVCQYIR-UHFFFAOYSA-N
XLogP4.22
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline (CID 1378271) is 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline is CCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline?
The InChIKey is ITNUOBZVVCQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-6-24(7-2)20-11-8-19(9-12-20)17-23(3)15-14-18-10-13-21(25-4)22(16-18)26-5/h8-13,16H,6-7,14-15,17H2,1-5H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline?
4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline has a molecular weight of 356.51 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-N,N-diethylaniline is sourced from PubChem (CID 1378271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).