6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride

C20H24ClNO2 — CID 19360496

IUPAC6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2CCC1.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-21(2)13-16-7-3-5-14-11-18(23)9-10-19(14)20(16)15-6-4-8-17(22)12-15;/h4,6,8-12,22-23H,3,5,7,13H2,1-2H3;1H
InChIKeyINTGLXAAMACMOJ-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.22
Rot. Bonds3

About 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride

6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (PubChem CID 19360496) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
PubChem CID19360496
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2CCC1.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-21(2)13-16-7-3-5-14-11-18(23)9-10-19(14)20(16)15-6-4-8-17(22)12-15;/h4,6,8-12,22-23H,3,5,7,13H2,1-2H3;1H
InChIKeyINTGLXAAMACMOJ-UHFFFAOYSA-N
XLogP4.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The IUPAC name of 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (CID 19360496) is 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.
What is the SMILES notation for 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The canonical SMILES for 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is CN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2CCC1.Cl.
What is the InChIKey of 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The InChIKey is INTGLXAAMACMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/c1-21(2)13-16-7-3-5-14-11-18(23)9-10-19(14)20(16)15-6-4-8-17(22)12-15;/h4,6,8-12,22-23H,3,5,7,13H2,1-2H3;1H.
What are the key properties of 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is sourced from PubChem (CID 19360496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).