2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid

C13H14N2O2 — CID 82571341

IUPAC2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid
SMILESCc1cnc(N(C)CC(=O)O)c2ccccc12
InChIInChI=1S/C13H14N2O2/c1-9-7-14-13(15(2)8-12(16)17)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyYMFYDZRZTBVQDA-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.06
Rot. Bonds3

About 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid

2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid (PubChem CID 82571341) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid
PubChem CID82571341
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid
SMILESCc1cnc(N(C)CC(=O)O)c2ccccc12
InChIInChI=1S/C13H14N2O2/c1-9-7-14-13(15(2)8-12(16)17)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyYMFYDZRZTBVQDA-UHFFFAOYSA-N
XLogP2.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid (CID 82571341) is 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid is Cc1cnc(N(C)CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid?
The InChIKey is YMFYDZRZTBVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-14-13(15(2)8-12(16)17)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid?
2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid has a molecular weight of 230.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82571341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).