1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol

C13H17N3O — CID 103139218

IUPAC1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
SMILESCCC(O)CNc1ccc(N)c2ccncc12
InChIInChI=1S/C13H17N3O/c1-2-9(17)7-16-13-4-3-12(14)10-5-6-15-8-11(10)13/h3-6,8-9,16-17H,2,7,14H2,1H3
InChIKeyVKONDXSONXWIOL-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.00
Rot. Bonds4

About 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol

1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol (PubChem CID 103139218) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
PubChem CID103139218
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
SMILESCCC(O)CNc1ccc(N)c2ccncc12
InChIInChI=1S/C13H17N3O/c1-2-9(17)7-16-13-4-3-12(14)10-5-6-15-8-11(10)13/h3-6,8-9,16-17H,2,7,14H2,1H3
InChIKeyVKONDXSONXWIOL-UHFFFAOYSA-N
XLogP2.00
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.00
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-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
8-N-(2,2-dicyclopropylethyl)isoquinoline-5,8-diamine
CID 103138557
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
CID 66089874
3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
CID 106167568
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
5-N-butylisoquinoline-5,8-diamine
CID 43448702
8-N-[(1-methylcyclopentyl)methyl]isoquinoline-5,8-diamine
CID 103138316
1-[(5-aminoisoquinolin-8-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243983
8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
CID 103138755
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429

Frequently Asked Questions

What is the IUPAC name of 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol?
The IUPAC name of 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol (CID 103139218) is 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol.
What is the SMILES notation for 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol?
The canonical SMILES for 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol is CCC(O)CNc1ccc(N)c2ccncc12.
What is the InChIKey of 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol?
The InChIKey is VKONDXSONXWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-9(17)7-16-13-4-3-12(14)10-5-6-15-8-11(10)13/h3-6,8-9,16-17H,2,7,14H2,1H3.
What are the key properties of 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol?
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol has a molecular weight of 231.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol is sourced from PubChem (CID 103139218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).