4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol

C14H19N3O — CID 66089874

IUPAC4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3O/c1-10(5-7-18)8-17-14-3-2-13(15)12-9-16-6-4-11(12)14/h2-4,6,9-10,17-18H,5,7-8,15H2,1H3
InChIKeyXPWYCEZXDLRBAQ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.25
Rot. Bonds5

About 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol

4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol (PubChem CID 66089874) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
PubChem CID66089874
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3O/c1-10(5-7-18)8-17-14-3-2-13(15)12-9-16-6-4-11(12)14/h2-4,6,9-10,17-18H,5,7-8,15H2,1H3
InChIKeyXPWYCEZXDLRBAQ-UHFFFAOYSA-N
XLogP2.25
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.25
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

3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
CID 106154113
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
CID 104827477
4-[(8-aminoquinolin-4-yl)amino]-3-methylbutan-1-ol
CID 83061124
5-N-(2-methylpentan-3-yl)isoquinoline-5,8-diamine
CID 54954555
4-(2-amino-5-bromoanilino)-3-methylbutan-1-ol
CID 66089189
8-N-(2,2-dicyclopropylethyl)isoquinoline-5,8-diamine
CID 103138557

Frequently Asked Questions

What is the IUPAC name of 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol (CID 66089874) is 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol is CC(CCO)CNc1ccc(N)c2cnccc12.
What is the InChIKey of 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol?
The InChIKey is XPWYCEZXDLRBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(5-7-18)8-17-14-3-2-13(15)12-9-16-6-4-11(12)14/h2-4,6,9-10,17-18H,5,7-8,15H2,1H3.
What are the key properties of 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol?
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol has a molecular weight of 245.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 66089874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).