N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane

C60H87N3O6 — CID 161122136

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane
SMILESCC.CC.CC.COc1ccc(CNc2c(C)ccc(C)c2C)c(OC)c1.COc1ccc(CNc2cc(C)c(C)cc2C)c(OC)c1.COc1ccc(CNc2cc(C)cc(C)c2C)c(OC)c1
InChIInChI=1S/3C18H23NO2.3C2H6/c1-12-8-14(3)17(9-13(12)2)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-8-13(2)14(3)17(9-12)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-6-7-13(2)18(14(12)3)19-11-15-8-9-16(20-4)10-17(15)21-5;3*1-2/h3*6-10,19H,11H2,1-5H3;3*1-2H3
InChIKeyULBZLPKVRHNQLP-UHFFFAOYSA-N
MW946.37 g/mol
LogP15.80
Rot. Bonds15

About N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane

N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane (PubChem CID 161122136) has the molecular formula C60H87N3O6 and a molecular weight of 946.37 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane
PubChem CID161122136
Molecular FormulaC60H87N3O6
Molecular Weight946.37 g/mol
Exact Mass945.66
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane
SMILESCC.CC.CC.COc1ccc(CNc2c(C)ccc(C)c2C)c(OC)c1.COc1ccc(CNc2cc(C)c(C)cc2C)c(OC)c1.COc1ccc(CNc2cc(C)cc(C)c2C)c(OC)c1
InChIInChI=1S/3C18H23NO2.3C2H6/c1-12-8-14(3)17(9-13(12)2)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-8-13(2)14(3)17(9-12)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-6-7-13(2)18(14(12)3)19-11-15-8-9-16(20-4)10-17(15)21-5;3*1-2/h3*6-10,19H,11H2,1-5H3;3*1-2H3
InChIKeyULBZLPKVRHNQLP-UHFFFAOYSA-N
XLogP15.80
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.37
LogP ≤ 515.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
2-[(2,5-dimethylanilino)methyl]-5-methoxyphenol
CID 61267847
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
CID 43716144
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoroaniline
CID 65470060
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxy-4-methylphenyl)methanamine
CID 122598505

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane (CID 161122136) is N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane is CC.CC.CC.COc1ccc(CNc2c(C)ccc(C)c2C)c(OC)c1.COc1ccc(CNc2cc(C)c(C)cc2C)c(OC)c1.COc1ccc(CNc2cc(C)cc(C)c2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane?
The InChIKey is ULBZLPKVRHNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H23NO2.3C2H6/c1-12-8-14(3)17(9-13(12)2)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-8-13(2)14(3)17(9-12)19-11-15-6-7-16(20-4)10-18(15)21-5;1-12-6-7-13(2)18(14(12)3)19-11-15-8-9-16(20-4)10-17(15)21-5;3*1-2/h3*6-10,19H,11H2,1-5H3;3*1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane?
N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane has a molecular weight of 946.37 g/mol, XLogP of 15.80, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2,3,5-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,3,6-trimethylaniline;N-[(2,4-dimethoxyphenyl)methyl]-2,4,5-trimethylaniline;ethane is sourced from PubChem (CID 161122136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).