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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Related Compounds

2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
4,4-dimethyl-1-[(1-methylimidazo[4,5-c]pyridin-4-yl)amino]pentan-2-ol
CID 107153207
N-tert-butylisoquinolin-1-amine;hydrate
CID 51057763
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
1-[(3,6-dimethylpyrazin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 104695495
4,4-dimethyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 103736559
1-[(6-aminoquinazolin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150871
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
CID 107552093
(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
CID 155154320
ethane;isoquinolin-1-ylhydrazine
CID 142316933
4,4-dimethyl-1-[[2-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 107159619
2-(isoquinolin-1-ylamino)-2-phenylpropan-1-ol
CID 105058581

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).