2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid

C19H21NO2 — CID 170886793

IUPAC2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid
SMILESCc1cc2c(cc1C)C(c1ccc(CC(=O)O)cc1)NCC2
InChIInChI=1S/C19H21NO2/c1-12-9-16-7-8-20-19(17(16)10-13(12)2)15-5-3-14(4-6-15)11-18(21)22/h3-6,9-10,19-20H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyZCKRLDASCNSNFZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds3

About 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid

2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid (PubChem CID 170886793) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid
PubChem CID170886793
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid
SMILESCc1cc2c(cc1C)C(c1ccc(CC(=O)O)cc1)NCC2
InChIInChI=1S/C19H21NO2/c1-12-9-16-7-8-20-19(17(16)10-13(12)2)15-5-3-14(4-6-15)11-18(21)22/h3-6,9-10,19-20H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyZCKRLDASCNSNFZ-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid (CID 170886793) is 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid is Cc1cc2c(cc1C)C(c1ccc(CC(=O)O)cc1)NCC2.
What is the InChIKey of 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid?
The InChIKey is ZCKRLDASCNSNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12-9-16-7-8-20-19(17(16)10-13(12)2)15-5-3-14(4-6-15)11-18(21)22/h3-6,9-10,19-20H,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid?
2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid has a molecular weight of 295.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 170886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).