3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol

C17H22N2O2 — CID 102869258

IUPAC3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol
SMILESOCCCN(c1nc(CO)cc2ccccc12)C1CCC1
InChIInChI=1S/C17H22N2O2/c20-10-4-9-19(15-6-3-7-15)17-16-8-2-1-5-13(16)11-14(12-21)18-17/h1-2,5,8,11,15,20-21H,3-4,6-7,9-10,12H2
InChIKeyASERBJISYDMJBH-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.47
Rot. Bonds6

About 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol

3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol (PubChem CID 102869258) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol
PubChem CID102869258
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol
SMILESOCCCN(c1nc(CO)cc2ccccc12)C1CCC1
InChIInChI=1S/C17H22N2O2/c20-10-4-9-19(15-6-3-7-15)17-16-8-2-1-5-13(16)11-14(12-21)18-17/h1-2,5,8,11,15,20-21H,3-4,6-7,9-10,12H2
InChIKeyASERBJISYDMJBH-UHFFFAOYSA-N
XLogP2.47
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[cyclopropyl(2-methoxyethyl)amino]isoquinolin-3-yl]methanol
CID 61452226
3-[cyclobutyl-[4-(hydroxymethyl)quinolin-2-yl]amino]propan-1-ol
CID 102869247
[1-[cyclopropyl(methyl)amino]isoquinolin-3-yl]methanol
CID 61256655
3-[cyclobutyl-[3-(hydroxymethyl)-2-pyridinyl]amino]propan-1-ol
CID 102869240
2-[cyclobutyl(3-hydroxypropyl)amino]quinoline-3-carbonitrile
CID 102862336
[1-[cyclobutylmethyl(ethyl)amino]isoquinolin-3-yl]methanol
CID 107400671
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040
[1-[3-(dimethylamino)propyl-methylamino]isoquinolin-3-yl]methanol
CID 63699924
2-[[3-(hydroxymethyl)isoquinolin-1-yl]-propylamino]ethanol
CID 61425106
3-[cyclobutyl-[5-(hydroxymethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 114215177
[4-[butyl(cyclopropyl)amino]quinolin-2-yl]methanol
CID 63375838
[1-[ethyl(propyl)amino]isoquinolin-3-yl]methanol
CID 61255400

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol (CID 102869258) is 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol is OCCCN(c1nc(CO)cc2ccccc12)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol?
The InChIKey is ASERBJISYDMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-10-4-9-19(15-6-3-7-15)17-16-8-2-1-5-13(16)11-14(12-21)18-17/h1-2,5,8,11,15,20-21H,3-4,6-7,9-10,12H2.
What are the key properties of 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol?
3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol has a molecular weight of 286.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[3-(hydroxymethyl)isoquinolin-1-yl]amino]propan-1-ol is sourced from PubChem (CID 102869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).