2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid

C14H15ClN2O2 — CID 167810690

IUPAC2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12
InChIInChI=1S/C14H15ClN2O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyGFAFLTSBDUPKOB-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.79
Rot. Bonds4

About 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid

2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid (PubChem CID 167810690) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid
PubChem CID167810690
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12
InChIInChI=1S/C14H15ClN2O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyGFAFLTSBDUPKOB-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid (CID 167810690) is 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12.
What is the InChIKey of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid?
The InChIKey is GFAFLTSBDUPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid?
2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid has a molecular weight of 278.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 167810690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).