3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

C17H17NO2 — CID 56874025

IUPAC3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc2c1CCNC2
InChIInChI=1S/C17H17NO2/c1-11-9-12(17(19)20)5-6-14(11)16-4-2-3-13-10-18-8-7-15(13)16/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
InChIKeyPPDKOTDLQUHCKH-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.01
Rot. Bonds2

About 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (PubChem CID 56874025) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
PubChem CID56874025
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc2c1CCNC2
InChIInChI=1S/C17H17NO2/c1-11-9-12(17(19)20)5-6-14(11)16-4-2-3-13-10-18-8-7-15(13)16/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
InChIKeyPPDKOTDLQUHCKH-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (CID 56874025) is 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc2c1CCNC2.
What is the InChIKey of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The InChIKey is PPDKOTDLQUHCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11-9-12(17(19)20)5-6-14(11)16-4-2-3-13-10-18-8-7-15(13)16/h2-6,9,18H,7-8,10H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is sourced from PubChem (CID 56874025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).