2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol

C28H42N2O2 — CID 5473838

IUPAC2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)c(CN(CC)CC)c1)c1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C28H42N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,31-32H,7-12,19-20H2,1-6H3/b26-25+
InChIKeyQFNJFVBKASKGEU-OCEACIFDSA-N
MW438.66 g/mol
LogP6.51
Rot. Bonds12

About 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol

2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol (PubChem CID 5473838) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
PubChem CID5473838
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)c(CN(CC)CC)c1)c1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C28H42N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,31-32H,7-12,19-20H2,1-6H3/b26-25+
InChIKeyQFNJFVBKASKGEU-OCEACIFDSA-N
XLogP6.51
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The IUPAC name of 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol (CID 5473838) is 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol.
What is the SMILES notation for 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The canonical SMILES for 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol is CC/C(=C(/CC)c1ccc(O)c(CN(CC)CC)c1)c1ccc(O)c(CN(CC)CC)c1.
What is the InChIKey of 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The InChIKey is QFNJFVBKASKGEU-OCEACIFDSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,31-32H,7-12,19-20H2,1-6H3/b26-25+.
What are the key properties of 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol has a molecular weight of 438.66 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol is sourced from PubChem (CID 5473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).