1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol

C16H22N2O — CID 107153199

IUPAC1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1nccc2ccccc12
InChIInChI=1S/C16H22N2O/c1-16(2,3)10-13(19)11-18-15-14-7-5-4-6-12(14)8-9-17-15/h4-9,13,19H,10-11H2,1-3H3,(H,17,18)
InChIKeyPJKLQOIUWLTLAE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.44
Rot. Bonds4

About 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol

1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol (PubChem CID 107153199) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol
PubChem CID107153199
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1nccc2ccccc12
InChIInChI=1S/C16H22N2O/c1-16(2,3)10-13(19)11-18-15-14-7-5-4-6-12(14)8-9-17-15/h4-9,13,19H,10-11H2,1-3H3,(H,17,18)
InChIKeyPJKLQOIUWLTLAE-UHFFFAOYSA-N
XLogP3.44
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol (CID 107153199) is 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1nccc2ccccc12.
What is the InChIKey of 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol?
The InChIKey is PJKLQOIUWLTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)10-13(19)11-18-15-14-7-5-4-6-12(14)8-9-17-15/h4-9,13,19H,10-11H2,1-3H3,(H,17,18).
What are the key properties of 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol?
1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol has a molecular weight of 258.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107153199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).