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

C14H19N3O2 — CID 106154113

IUPAC3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3O2/c1-19-9-10(5-7-18)17-14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10,17-18H,5,7,9,15H2,1H3
InChIKeyXNRAKEFEHDKATG-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.63
Rot. Bonds6

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

3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol (PubChem CID 106154113) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
PubChem CID106154113
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3O2/c1-19-9-10(5-7-18)17-14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10,17-18H,5,7,9,15H2,1H3
InChIKeyXNRAKEFEHDKATG-UHFFFAOYSA-N
XLogP1.63
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol (CID 106154113) is 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1ccc(N)c2cnccc12.
What is the InChIKey of 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is XNRAKEFEHDKATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-9-10(5-7-18)17-14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10,17-18H,5,7,9,15H2,1H3.
What are the key properties of 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol?
3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 261.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106154113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).