2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

C15H20N2O2 — CID 7157147

IUPAC2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCCOc1cc2c(cc1OCC)[C@H](CC#N)NCC2
InChIInChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/t13-/m0/s1
InChIKeySMZBYPCVZWQVMG-ZDUSSCGKSA-N
MW260.34 g/mol
LogP2.58
Rot. Bonds5

About 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile (PubChem CID 7157147) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
PubChem CID7157147
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCCOc1cc2c(cc1OCC)[C@H](CC#N)NCC2
InChIInChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/t13-/m0/s1
InChIKeySMZBYPCVZWQVMG-ZDUSSCGKSA-N
XLogP2.58
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327
6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067834
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
CID 7157148
7-ethoxy-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067832
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 3052872
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile (CID 7157147) is 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is CCOc1cc2c(cc1OCC)[C@H](CC#N)NCC2.
What is the InChIKey of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The InChIKey is SMZBYPCVZWQVMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 7157147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).