5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline

C17H20ClN2O2+ — CID 6934570

IUPAC5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1N)[NH2+]CC2
InChIInChI=1S/C17H19ClN2O2/c1-21-15-7-10-5-6-20-17(13(10)9-16(15)22-2)12-4-3-11(18)8-14(12)19/h3-4,7-9,17,20H,5-6,19H2,1-2H3/p+1/t17-/m1/s1
InChIKeyVUADPOYIHKDPEK-QGZVFWFLSA-O
MW319.81 g/mol
LogP2.15
Rot. Bonds3

About 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline

5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline (PubChem CID 6934570) has the molecular formula C17H20ClN2O2+ and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline
PubChem CID6934570
Molecular FormulaC17H20ClN2O2+
Molecular Weight319.81 g/mol
Exact Mass319.12
IUPAC Name5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1N)[NH2+]CC2
InChIInChI=1S/C17H19ClN2O2/c1-21-15-7-10-5-6-20-17(13(10)9-16(15)22-2)12-4-3-11(18)8-14(12)19/h3-4,7-9,17,20H,5-6,19H2,1-2H3/p+1/t17-/m1/s1
InChIKeyVUADPOYIHKDPEK-QGZVFWFLSA-O
XLogP2.15
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 7082751
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
5-chloro-2-methoxyaniline;hydron;chloride
CID 164511506
(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium
CID 7144643
5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068271
(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium
CID 7047874
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline?
The IUPAC name of 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline (CID 6934570) is 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline.
What is the SMILES notation for 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline?
The canonical SMILES for 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline is COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1N)[NH2+]CC2.
What is the InChIKey of 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline?
The InChIKey is VUADPOYIHKDPEK-QGZVFWFLSA-O. The full InChI is InChI=1S/C17H19ClN2O2/c1-21-15-7-10-5-6-20-17(13(10)9-16(15)22-2)12-4-3-11(18)8-14(12)19/h3-4,7-9,17,20H,5-6,19H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline?
5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline has a molecular weight of 319.81 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline is sourced from PubChem (CID 6934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).