1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride

C17H24ClNO — CID 21332800

IUPAC1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride
SMILESCOc1ccc(CC2NCCC3=C2CCCC3)cc1.Cl
InChIInChI=1S/C17H23NO.ClH/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;/h6-9,17-18H,2-5,10-12H2,1H3;1H
InChIKeyKPOHPPSNWPXYNT-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.89
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride

1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride (PubChem CID 21332800) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride
PubChem CID21332800
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride
SMILESCOc1ccc(CC2NCCC3=C2CCCC3)cc1.Cl
InChIInChI=1S/C17H23NO.ClH/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;/h6-9,17-18H,2-5,10-12H2,1H3;1H
InChIKeyKPOHPPSNWPXYNT-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 162324886
formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 174909328
formic acid;1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 175320252
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
2-[(4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-one;hydrochloride
CID 21448625
(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
CID 40561868
2-[(4-methoxyphenyl)methyl]azetidine
CID 71756117
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
CID 5192185
6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067834
4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride (CID 21332800) is 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride is COc1ccc(CC2NCCC3=C2CCCC3)cc1.Cl.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride?
The InChIKey is KPOHPPSNWPXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO.ClH/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;/h6-9,17-18H,2-5,10-12H2,1H3;1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride?
1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride has a molecular weight of 293.84 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride is sourced from PubChem (CID 21332800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).