2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide

C16H22N4O — CID 102713102

IUPAC2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C16H22N4O/c1-5-20(10-16(21)19(3)4)15-7-6-14(17)13-9-18-11(2)8-12(13)15/h6-9H,5,10,17H2,1-4H3
InChIKeyULZXDCKMFCZQFR-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.04
Rot. Bonds4

About 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide

2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide (PubChem CID 102713102) 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)-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide
PubChem CID102713102
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C16H22N4O/c1-5-20(10-16(21)19(3)4)15-7-6-14(17)13-9-18-11(2)8-12(13)15/h6-9H,5,10,17H2,1-4H3
InChIKeyULZXDCKMFCZQFR-UHFFFAOYSA-N
XLogP2.04
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-methylacetamide
CID 102713092
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]ethanol
CID 102713127
2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
CID 102713247
5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine
CID 102713250
2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
CID 102713026
5-N-ethyl-3-methyl-5-N-phenylisoquinoline-5,8-diamine
CID 102712896
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 102713155
2-[2-amino-N-ethyl-4-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43588100
5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine
CID 102712904
2-[(8-aminoisoquinolin-5-yl)-methylamino]-N,N-dimethylacetamide
CID 43448835
2-[2-amino-N-ethyl-5-(methylsulfamoyl)anilino]-N,N-dimethylacetamide
CID 82899999
2-[(5-amino-1H-1,2,4-triazol-3-yl)-ethylamino]-N,N-dimethylacetamide
CID 66277129

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide (CID 102713102) is 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)c1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide?
The InChIKey is ULZXDCKMFCZQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-5-20(10-16(21)19(3)4)15-7-6-14(17)13-9-18-11(2)8-12(13)15/h6-9H,5,10,17H2,1-4H3.
What are the key properties of 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide?
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide has a molecular weight of 286.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 102713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).