2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride

C20H28Cl2N2O2 — CID 46240911

IUPAC2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride
SMILESCN(C)Cc1ccc(/C=C/c2ccc(CN(C)C)c(O)c2)cc1O.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-21(2)13-17-9-7-15(11-19(17)23)5-6-16-8-10-18(14-22(3)4)20(24)12-16;;/h5-12,23-24H,13-14H2,1-4H3;2*1H/b6-5+;;
InChIKeyCOERAANHJYKGEJ-TXOOBNKBSA-N
MW399.36 g/mol
LogP4.24
Rot. Bonds6

About 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride

2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride (PubChem CID 46240911) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride
PubChem CID46240911
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride
SMILESCN(C)Cc1ccc(/C=C/c2ccc(CN(C)C)c(O)c2)cc1O.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-21(2)13-17-9-7-15(11-19(17)23)5-6-16-8-10-18(14-22(3)4)20(24)12-16;;/h5-12,23-24H,13-14H2,1-4H3;2*1H/b6-5+;;
InChIKeyCOERAANHJYKGEJ-TXOOBNKBSA-N
XLogP4.24
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.24
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-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride (CID 46240911) is 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride is CN(C)Cc1ccc(/C=C/c2ccc(CN(C)C)c(O)c2)cc1O.Cl.Cl.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride?
The InChIKey is COERAANHJYKGEJ-TXOOBNKBSA-N. The full InChI is InChI=1S/C20H26N2O2.2ClH/c1-21(2)13-17-9-7-15(11-19(17)23)5-6-16-8-10-18(14-22(3)4)20(24)12-16;;/h5-12,23-24H,13-14H2,1-4H3;2*1H/b6-5+;;.
What are the key properties of 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride?
2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride has a molecular weight of 399.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]phenol;dihydrochloride is sourced from PubChem (CID 46240911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).