2-isoquinolin-4-yl-2-(propylamino)acetic acid

C14H16N2O2 — CID 104504256

IUPAC2-isoquinolin-4-yl-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-2-7-16-13(14(17)18)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3,(H,17,18)
InChIKeyGMKGGESFDUTLRH-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.36
Rot. Bonds5

About 2-isoquinolin-4-yl-2-(propylamino)acetic acid

2-isoquinolin-4-yl-2-(propylamino)acetic acid (PubChem CID 104504256) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-2-(propylamino)acetic acid.

Molecular Properties

Compound Name2-isoquinolin-4-yl-2-(propylamino)acetic acid
PubChem CID104504256
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-isoquinolin-4-yl-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-2-7-16-13(14(17)18)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3,(H,17,18)
InChIKeyGMKGGESFDUTLRH-UHFFFAOYSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
CID 104504257
2-isoquinolin-4-ylbutanoic acid
CID 63940915
2-ethyl-1-isoquinolin-4-yl-N-propylbutan-1-amine
CID 115856346
1-isoquinolin-4-yl-3-methyl-N-propylbutan-1-amine
CID 63939204
N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine
CID 79492792
1-isoquinolin-4-yl-4-methyl-N-propylpentan-1-amine
CID 63940553
2-[2-(dimethylamino)ethylamino]-2-naphthalen-1-ylacetic acid
CID 61001910
2-naphthalen-1-yl-2-(propylamino)acetamide
CID 60796538
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504331

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-2-(propylamino)acetic acid?
The IUPAC name of 2-isoquinolin-4-yl-2-(propylamino)acetic acid (CID 104504256) is 2-isoquinolin-4-yl-2-(propylamino)acetic acid.
What is the SMILES notation for 2-isoquinolin-4-yl-2-(propylamino)acetic acid?
The canonical SMILES for 2-isoquinolin-4-yl-2-(propylamino)acetic acid is CCCNC(C(=O)O)c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-2-(propylamino)acetic acid?
The InChIKey is GMKGGESFDUTLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-7-16-13(14(17)18)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-isoquinolin-4-yl-2-(propylamino)acetic acid?
2-isoquinolin-4-yl-2-(propylamino)acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-2-(propylamino)acetic acid is sourced from PubChem (CID 104504256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).