4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride

C19H22ClNO3 — CID 19367714

IUPAC4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2OCC1.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-20(2)12-14-8-9-23-18-11-16(22)6-7-17(18)19(14)13-4-3-5-15(21)10-13;/h3-7,10-11,21-22H,8-9,12H2,1-2H3;1H
InChIKeyOIBLSEFQROCPPP-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.67
Rot. Bonds3

About 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride

4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride (PubChem CID 19367714) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
PubChem CID19367714
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2OCC1.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-20(2)12-14-8-9-23-18-11-16(22)6-7-17(18)19(14)13-4-3-5-15(21)10-13;/h3-7,10-11,21-22H,8-9,12H2,1-2H3;1H
InChIKeyOIBLSEFQROCPPP-UHFFFAOYSA-N
XLogP3.67
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride?
The IUPAC name of 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride (CID 19367714) is 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride.
What is the SMILES notation for 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride?
The canonical SMILES for 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride is CN(C)CC1=C(c2cccc(O)c2)c2ccc(O)cc2OCC1.Cl.
What is the InChIKey of 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride?
The InChIKey is OIBLSEFQROCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.ClH/c1-20(2)12-14-8-9-23-18-11-16(22)6-7-17(18)19(14)13-4-3-5-15(21)10-13;/h3-7,10-11,21-22H,8-9,12H2,1-2H3;1H.
What are the key properties of 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride?
4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride is sourced from PubChem (CID 19367714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).