(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol

C14H21NO3 — CID 101016948

IUPAC(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](C)O)NCC2
InChIInChI=1S/C14H21NO3/c1-9(16)6-12-11-8-14(18-3)13(17-2)7-10(11)4-5-15-12/h7-9,12,15-16H,4-6H2,1-3H3/t9-,12-/m0/s1
InChIKeyMYQJDZDYYSHUPS-CABZTGNLSA-N
MW251.33 g/mol
LogP1.66
Rot. Bonds4

About (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol

(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol (PubChem CID 101016948) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
PubChem CID101016948
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](C)O)NCC2
InChIInChI=1S/C14H21NO3/c1-9(16)6-12-11-8-14(18-3)13(17-2)7-10(11)4-5-15-12/h7-9,12,15-16H,4-6H2,1-3H3/t9-,12-/m0/s1
InChIKeyMYQJDZDYYSHUPS-CABZTGNLSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol with MolForge

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Related Compounds

6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
(1R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 10617348
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
6,7-dimethoxy-1-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 68647970
N-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-N-phenylaniline
CID 54179003

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol (CID 101016948) is (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol is COc1cc2c(cc1OC)[C@H](C[C@H](C)O)NCC2.
What is the InChIKey of (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol?
The InChIKey is MYQJDZDYYSHUPS-CABZTGNLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(16)6-12-11-8-14(18-3)13(17-2)7-10(11)4-5-15-12/h7-9,12,15-16H,4-6H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol?
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol is sourced from PubChem (CID 101016948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).