N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline

C17H21NO4 — CID 39427088

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(CNc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-19-13-6-5-12(16(9-13)21-3)11-18-15-8-7-14(20-2)10-17(15)22-4/h5-10,18H,11H2,1-4H3
InChIKeyVTQLHYMHXOXPLC-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.33
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline (PubChem CID 39427088) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
PubChem CID39427088
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(CNc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-19-13-6-5-12(16(9-13)21-3)11-18-15-8-7-14(20-2)10-17(15)22-4/h5-10,18H,11H2,1-4H3
InChIKeyVTQLHYMHXOXPLC-UHFFFAOYSA-N
XLogP3.33
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
N-[(2-aminophenyl)methyl]-2,4-dimethoxyaniline
CID 66385425
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline (CID 39427088) is N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline is COc1ccc(CNc2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline?
The InChIKey is VTQLHYMHXOXPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-19-13-6-5-12(16(9-13)21-3)11-18-15-8-7-14(20-2)10-17(15)22-4/h5-10,18H,11H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline?
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline has a molecular weight of 303.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 39427088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).