1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline

C18H23NO — CID 127263058

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline
SMILESCOc1ccc(CC2C3=C(C=CN2C)CCCC3)cc1
InChIInChI=1S/C18H23NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-12,18H,3-6,13H2,1-2H3
InChIKeyCAJAUKQJTHOSNO-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.94
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline

1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline (PubChem CID 127263058) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline
PubChem CID127263058
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline
SMILESCOc1ccc(CC2C3=C(C=CN2C)CCCC3)cc1
InChIInChI=1S/C18H23NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-12,18H,3-6,13H2,1-2H3
InChIKeyCAJAUKQJTHOSNO-UHFFFAOYSA-N
XLogP3.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
CID 40561868
2-[(4-methoxyphenyl)methyl]-1,3,3-trimethyl-2H-pyridin-4-one
CID 16726138
1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone
CID 11077426
methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 18634506
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride
CID 21332800
2-[(4-methoxyphenyl)methyl]-1-methylazepane
CID 70599140
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
1-[(4-methoxyphenyl)methyl]-2-propyl-3,4-dihydro-1H-isoquinoline
CID 71396455
1-methanidyl-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium
CID 123179736
(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline (CID 127263058) is 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline is COc1ccc(CC2C3=C(C=CN2C)CCCC3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline?
The InChIKey is CAJAUKQJTHOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-12,18H,3-6,13H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline?
1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline has a molecular weight of 269.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 127263058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).