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

C12H15N3O — CID 43448813

IUPAC3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
SMILESNc1ccc(NCCCO)c2ccncc12
InChIInChI=1S/C12H15N3O/c13-11-2-3-12(15-5-1-7-16)9-4-6-14-8-10(9)11/h2-4,6,8,15-16H,1,5,7,13H2
InChIKeyAPCIWGJGHBQQQO-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.61
Rot. Bonds4

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

3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol (PubChem CID 43448813) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
PubChem CID43448813
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
SMILESNc1ccc(NCCCO)c2ccncc12
InChIInChI=1S/C12H15N3O/c13-11-2-3-12(15-5-1-7-16)9-4-6-14-8-10(9)11/h2-4,6,8,15-16H,1,5,7,13H2
InChIKeyAPCIWGJGHBQQQO-UHFFFAOYSA-N
XLogP1.61
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-butylisoquinoline-5,8-diamine
CID 43448702
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
CID 66089874
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256

Frequently Asked Questions

What is the IUPAC name of 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol (CID 43448813) is 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol is Nc1ccc(NCCCO)c2ccncc12.
What is the InChIKey of 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol?
The InChIKey is APCIWGJGHBQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-11-2-3-12(15-5-1-7-16)9-4-6-14-8-10(9)11/h2-4,6,8,15-16H,1,5,7,13H2.
What are the key properties of 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol?
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol has a molecular weight of 217.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol is sourced from PubChem (CID 43448813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).