2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid

C14H17N3O2 — CID 82572831

IUPAC2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid
SMILESCN(C)c1cccc2ccnc(N(C)CC(=O)O)c12
InChIInChI=1S/C14H17N3O2/c1-16(2)11-6-4-5-10-7-8-15-14(13(10)11)17(3)9-12(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyPNTURGBLKRGEJH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.82
Rot. Bonds4

About 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid

2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid (PubChem CID 82572831) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid
PubChem CID82572831
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid
SMILESCN(C)c1cccc2ccnc(N(C)CC(=O)O)c12
InChIInChI=1S/C14H17N3O2/c1-16(2)11-6-4-5-10-7-8-15-14(13(10)11)17(3)9-12(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyPNTURGBLKRGEJH-UHFFFAOYSA-N
XLogP1.82
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid (CID 82572831) is 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid is CN(C)c1cccc2ccnc(N(C)CC(=O)O)c12.
What is the InChIKey of 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid?
The InChIKey is PNTURGBLKRGEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)11-6-4-5-10-7-8-15-14(13(10)11)17(3)9-12(18)19/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid?
2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(dimethylamino)isoquinolin-1-yl]-methylamino]acetic acid is sourced from PubChem (CID 82572831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).