2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol

C28H40N2O2 — CID 10304

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IUPAC2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O
InChIInChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3
InChIKeyDQNIWUUHJSXGHW-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.91
Rot. Bonds13

About 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol

2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol (PubChem CID 10304) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol
PubChem CID10304
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O
InChIInChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3
InChIKeyDQNIWUUHJSXGHW-UHFFFAOYSA-N
XLogP5.91
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Desvenlafaxine
CID 125017
Tolterodine
CID 443879
2,4,6-Tris((dimethylamino)methyl)phenol
CID 7026
Phenol, 4-[(dimethylamino)methyl]-2,6-bis(1,1-dimethylethyl)-
CID 66609
1-(1-Piperidinylmethyl)-2-naphthalenol
CID 21436
1-Dimethylaminomethyl-2-naphthol
CID 223180
4,4'-(1-Methylethylidene)bis(2,6-bis((dimethylamino)methyl)phenol
CID 167520
4-{2-[Ethyl-(4-phenyl-butyl)-amino]-ethyl}-phenol
CID 10685438
1-Benzyl-4-(3-hydroxyphenyl)piperidine
CID 22397839
2-(1-Azepanylmethyl)-4-{1-[3-(1-azepanylmethyl)-4-hydroxyphenyl]-1-methylethyl}phenol
CID 44460434
1-{[Benzyl(methyl)amino]methyl}-2-naphthol
CID 577695
GNF-Pf-5310
CID 241056

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol?
The IUPAC name of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol (CID 10304) is 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol is C=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O.
What is the InChIKey of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol?
The InChIKey is DQNIWUUHJSXGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3.
What are the key properties of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol?
2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol has a molecular weight of 436.64 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol is sourced from PubChem (CID 10304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).