3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol

C12H13F2N3O — CID 106167568

IUPAC3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ccc(NCC(F)(F)CO)c2cnccc12
InChIInChI=1S/C12H13F2N3O/c13-12(14,7-18)6-17-11-2-1-10(15)8-3-4-16-5-9(8)11/h1-5,17-18H,6-7,15H2
InChIKeyPNUNGLQZLGHEPI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.86
Rot. Bonds4

About 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol

3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106167568) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106167568
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ccc(NCC(F)(F)CO)c2cnccc12
InChIInChI=1S/C12H13F2N3O/c13-12(14,7-18)6-17-11-2-1-10(15)8-3-4-16-5-9(8)11/h1-5,17-18H,6-7,15H2
InChIKeyPNUNGLQZLGHEPI-UHFFFAOYSA-N
XLogP1.86
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.86
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]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243983
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
1-[(5-aminoisoquinolin-8-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106250928
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
CID 103138755
2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103139050
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103139100
1-[(8-aminoisoquinolin-5-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141945
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol (CID 106167568) is 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol is Nc1ccc(NCC(F)(F)CO)c2cnccc12.
What is the InChIKey of 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is PNUNGLQZLGHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c13-12(14,7-18)6-17-11-2-1-10(15)8-3-4-16-5-9(8)11/h1-5,17-18H,6-7,15H2.
What are the key properties of 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol?
3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 253.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).