1,2,2-tris(3,4-dimethoxyphenyl)ethanamine

C26H31NO6 — CID 11396841

IUPAC1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)C(c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H31NO6/c1-28-19-10-7-16(13-22(19)31-4)25(17-8-11-20(29-2)23(14-17)32-5)26(27)18-9-12-21(30-3)24(15-18)33-6/h7-15,25-26H,27H2,1-6H3
InChIKeyJDHNMPHLVKCPGL-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.57
Rot. Bonds10

About 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine

1,2,2-tris(3,4-dimethoxyphenyl)ethanamine (PubChem CID 11396841) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
PubChem CID11396841
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)C(c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H31NO6/c1-28-19-10-7-16(13-22(19)31-4)25(17-8-11-20(29-2)23(14-17)32-5)26(27)18-9-12-21(30-3)24(15-18)33-6/h7-15,25-26H,27H2,1-6H3
InChIKeyJDHNMPHLVKCPGL-UHFFFAOYSA-N
XLogP4.57
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
2-cyclopropyl-1-(3,4-dimethoxyphenyl)propan-1-amine
CID 83155157
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
2-cyclopropyl-1-(3,4-dimethoxyphenyl)-2-ethoxyethanamine
CID 116723089
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1-(3,4-dimethoxyphenyl)-2-ethoxy-3,3-dimethylbutan-1-amine
CID 116725272
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844

Frequently Asked Questions

What is the IUPAC name of 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine (CID 11396841) is 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine is COc1ccc(C(N)C(c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is JDHNMPHLVKCPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-28-19-10-7-16(13-22(19)31-4)25(17-8-11-20(29-2)23(14-17)32-5)26(27)18-9-12-21(30-3)24(15-18)33-6/h7-15,25-26H,27H2,1-6H3.
What are the key properties of 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine?
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 453.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tris(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 11396841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).