2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide

C16H22N4O — CID 102713247

IUPAC2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
SMILESCCCCN(CC(N)=O)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C16H22N4O/c1-3-4-7-20(10-16(18)21)15-6-5-14(17)13-9-19-11(2)8-12(13)15/h5-6,8-9H,3-4,7,10,17H2,1-2H3,(H2,18,21)
InChIKeyTWDPSSQDJBQTGJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.22
Rot. Bonds6

About 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide

2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide (PubChem CID 102713247) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide.

Molecular Properties

Compound Name2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
PubChem CID102713247
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
SMILESCCCCN(CC(N)=O)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C16H22N4O/c1-3-4-7-20(10-16(18)21)15-6-5-14(17)13-9-19-11(2)8-12(13)15/h5-6,8-9H,3-4,7,10,17H2,1-2H3,(H2,18,21)
InChIKeyTWDPSSQDJBQTGJ-UHFFFAOYSA-N
XLogP2.22
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide
CID 102713102
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N-methylacetamide
CID 102713092
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]ethanol
CID 102713127
2-(4-amino-N-butyl-2-methylanilino)acetamide
CID 55002760
2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
CID 102713026
3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
CID 82988450
2-[(4-aminopyrimidin-2-yl)-butylamino]acetamide
CID 116796582
2-[butyl(pyrimidin-2-yl)amino]acetamide
CID 84590934
4-amino-N-butyl-N,6-dimethylpyridine-3-carboxamide
CID 81234919
2-[(5-amino-1,3-thiazol-2-yl)-butylamino]acetamide
CID 102768070
2-[butyl-(2-chloropyrimidin-4-yl)amino]acetamide
CID 62343261
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
CID 103552916

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide?
The IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide (CID 102713247) is 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide.
What is the SMILES notation for 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide?
The canonical SMILES for 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide is CCCCN(CC(N)=O)c1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide?
The InChIKey is TWDPSSQDJBQTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-4-7-20(10-16(18)21)15-6-5-14(17)13-9-19-11(2)8-12(13)15/h5-6,8-9H,3-4,7,10,17H2,1-2H3,(H2,18,21).
What are the key properties of 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide?
2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide has a molecular weight of 286.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide is sourced from PubChem (CID 102713247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).