(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline

C18H21N — CID 7040445

IUPAC(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1Cc2ccccc2[C@H](CCc2ccccc2)N1
InChIInChI=1S/C18H21N/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3/t14-,18+/m1/s1
InChIKeyGWHXMUJKGXTFTL-KDOFPFPSSA-N
MW251.37 g/mol
LogP3.89
Rot. Bonds3

About (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline

(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 7040445) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID7040445
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1Cc2ccccc2[C@H](CCc2ccccc2)N1
InChIInChI=1S/C18H21N/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3/t14-,18+/m1/s1
InChIKeyGWHXMUJKGXTFTL-KDOFPFPSSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970505
1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 12743117
3-methyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 64686607
1-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole
CID 65447093
(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 141227268
4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
CID 54052517
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
3-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 83970735
(1R,2R)-N-benzyl-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 101384659
3-methyl-5-(2-phenylethyl)imidazolidin-4-one
CID 18720114
(1R,3R)-3-ethyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228506
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline (CID 7040445) is (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline is C[C@@H]1Cc2ccccc2[C@H](CCc2ccccc2)N1.
What is the InChIKey of (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GWHXMUJKGXTFTL-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21N/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3/t14-,18+/m1/s1.
What are the key properties of (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline?
(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 251.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 7040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).