ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline

C22H36N2O4 — CID 142222174

IUPACethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline
SMILESCC.CC.CNc1ccc(OC)c(CNc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C18H24N2O4.2C2H6/c1-19-13-6-7-15(21-2)12(8-13)11-20-14-9-16(22-3)18(24-5)17(10-14)23-4;2*1-2/h6-10,19-20H,11H2,1-5H3;2*1-2H3
InChIKeyVUMDQOXLBKAXCM-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.43
Rot. Bonds8

About ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline

ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline (PubChem CID 142222174) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline.

Molecular Properties

Compound Nameethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline
PubChem CID142222174
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Nameethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline
SMILESCC.CC.CNc1ccc(OC)c(CNc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C18H24N2O4.2C2H6/c1-19-13-6-7-15(21-2)12(8-13)11-20-14-9-16(22-3)18(24-5)17(10-14)23-4;2*1-2/h6-10,19-20H,11H2,1-5H3;2*1-2H3
InChIKeyVUMDQOXLBKAXCM-UHFFFAOYSA-N
XLogP5.43
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-amino-2-methoxyphenyl)methyl]-3,4,5-trimethoxyaniline
CID 142222409
N-[[2-methoxy-5-(methylamino)phenyl]methyl]acetamide
CID 67557905
4-fluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 82131275
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813
1-N-[(2,5-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39387639
ethane;4-methoxy-N,3-dimethylaniline
CID 142876075
4-ethoxy-3-methoxy-N-methylaniline
CID 63089329
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23766005
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 791602

Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline?
The IUPAC name of ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline (CID 142222174) is ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline.
What is the SMILES notation for ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline?
The canonical SMILES for ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline is CC.CC.CNc1ccc(OC)c(CNc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline?
The InChIKey is VUMDQOXLBKAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.2C2H6/c1-19-13-6-7-15(21-2)12(8-13)11-20-14-9-16(22-3)18(24-5)17(10-14)23-4;2*1-2/h6-10,19-20H,11H2,1-5H3;2*1-2H3.
What are the key properties of ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline?
ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline has a molecular weight of 392.54 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline is sourced from PubChem (CID 142222174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).