2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol

C13H17N3O — CID 102713026

IUPAC2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
SMILESCc1cc2c(N(C)CCO)ccc(N)c2cn1
InChIInChI=1S/C13H17N3O/c1-9-7-10-11(8-15-9)12(14)3-4-13(10)16(2)5-6-17/h3-4,7-8,17H,5-6,14H2,1-2H3
InChIKeyZWXRWQXVTCAOGA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.55
Rot. Bonds3

About 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol

2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol (PubChem CID 102713026) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol.

Molecular Properties

Compound Name2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
PubChem CID102713026
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
SMILESCc1cc2c(N(C)CCO)ccc(N)c2cn1
InChIInChI=1S/C13H17N3O/c1-9-7-10-11(8-15-9)12(14)3-4-13(10)16(2)5-6-17/h3-4,7-8,17H,5-6,14H2,1-2H3
InChIKeyZWXRWQXVTCAOGA-UHFFFAOYSA-N
XLogP1.55
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.55
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]ethanol
CID 102713127
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 102713155
5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine
CID 102712904
5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine
CID 102713371
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N,N-dimethylacetamide
CID 102713102
2-[(8-amino-3-methylisoquinolin-5-yl)-butylamino]acetamide
CID 102713247
5-N-ethyl-3-methyl-5-N-phenylisoquinoline-5,8-diamine
CID 102712896
2-[(8-amino-3-methylisoquinolin-5-yl)-ethylamino]-N-methylacetamide
CID 102713092
5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine
CID 102713250
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine
CID 102713208
3-methyl-5-methylsulfanylisoquinolin-8-amine
CID 102714120

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol?
The IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol (CID 102713026) is 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol.
What is the SMILES notation for 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol?
The canonical SMILES for 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol is Cc1cc2c(N(C)CCO)ccc(N)c2cn1.
What is the InChIKey of 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol?
The InChIKey is ZWXRWQXVTCAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-7-10-11(8-15-9)12(14)3-4-13(10)16(2)5-6-17/h3-4,7-8,17H,5-6,14H2,1-2H3.
What are the key properties of 2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol?
2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol has a molecular weight of 231.30 g/mol, XLogP of 1.55, 3 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)-methylamino]ethanol is sourced from PubChem (CID 102713026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).