1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol

C13H17N3O — CID 82570587

IUPAC1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
SMILESCc1ccc(N)c2ccnc(NCC(C)O)c12
InChIInChI=1S/C13H17N3O/c1-8-3-4-11(14)10-5-6-15-13(12(8)10)16-7-9(2)17/h3-6,9,17H,7,14H2,1-2H3,(H,15,16)
InChIKeyZFQHAAWRHWWTNF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.92
Rot. Bonds3

About 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol

1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol (PubChem CID 82570587) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
PubChem CID82570587
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
SMILESCc1ccc(N)c2ccnc(NCC(C)O)c12
InChIInChI=1S/C13H17N3O/c1-8-3-4-11(14)10-5-6-15-13(12(8)10)16-7-9(2)17/h3-6,9,17H,7,14H2,1-2H3,(H,15,16)
InChIKeyZFQHAAWRHWWTNF-UHFFFAOYSA-N
XLogP1.92
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine
CID 82570630
5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
CID 82569995
1-[(3-amino-4-methyl-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 107151118
2-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile
CID 77184145
5-amino-8-methyl-N-propan-2-ylisoquinoline-1-carboxamide
CID 82571919
5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
CID 82571947
1-[(3-iodo-2-pyridinyl)amino]propan-2-ol
CID 130724684
5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol
CID 82570683
3-[(3-amino-4-methyl-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 65034190
5-[(3-bromo-4-methyl-2-pyridinyl)amino]pentan-2-ol
CID 106129032
1-[(3-amino-6-methyl-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 107151105
1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
CID 82571138

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol?
The IUPAC name of 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol (CID 82570587) is 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol is Cc1ccc(N)c2ccnc(NCC(C)O)c12.
What is the InChIKey of 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol?
The InChIKey is ZFQHAAWRHWWTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-3-4-11(14)10-5-6-15-13(12(8)10)16-7-9(2)17/h3-6,9,17H,7,14H2,1-2H3,(H,15,16).
What are the key properties of 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol?
1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol has a molecular weight of 231.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol is sourced from PubChem (CID 82570587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).