1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride

C20H24ClNO3 — CID 16815476

IUPAC1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-15(22)16-6-8-20(9-7-16)24-14-19(23)13-21-11-10-17-4-2-3-5-18(17)12-21;/h2-9,19,23H,10-14H2,1H3;1H
InChIKeyOCBXDJOUSNVYGX-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride

1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride (PubChem CID 16815476) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
PubChem CID16815476
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-15(22)16-6-8-20(9-7-16)24-14-19(23)13-21-11-10-17-4-2-3-5-18(17)12-21;/h2-9,19,23H,10-14H2,1H3;1H
InChIKeyOCBXDJOUSNVYGX-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride (CID 16815476) is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The InChIKey is OCBXDJOUSNVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.ClH/c1-15(22)16-6-8-20(9-7-16)24-14-19(23)13-21-11-10-17-4-2-3-5-18(17)12-21;/h2-9,19,23H,10-14H2,1H3;1H.
What are the key properties of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 16815476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).