(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline

C18H21N — CID 175310429

IUPAC(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)cc(N2CCc3ccccc3[C@@H]2C)c1
InChIInChI=1S/C18H21N/c1-13-10-14(2)12-17(11-13)19-9-8-16-6-4-5-7-18(16)15(19)3/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyWLJZEXYECWOHGY-HNNXBMFYSA-N
MW251.37 g/mol
LogP4.43
Rot. Bonds1

About (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline

(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 175310429) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID175310429
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)cc(N2CCc3ccccc3[C@@H]2C)c1
InChIInChI=1S/C18H21N/c1-13-10-14(2)12-17(11-13)19-9-8-16-6-4-5-7-18(16)15(19)3/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyWLJZEXYECWOHGY-HNNXBMFYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 153364917
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
1-(3,5-dimethylphenyl)-2,3-dihydroindole
CID 91512599
2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 174775577
2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 133428832
1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142625962
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 171702269
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbamic acid
CID 54262288
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 69387751
sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate
CID 71677706

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline (CID 175310429) is (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)cc(N2CCc3ccccc3[C@@H]2C)c1.
What is the InChIKey of (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is WLJZEXYECWOHGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N/c1-13-10-14(2)12-17(11-13)19-9-8-16-6-4-5-7-18(16)15(19)3/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 251.37 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175310429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).