1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol

C16H22N2O — CID 66038703

IUPAC1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol
SMILESCC(C)(C)NCC(C)(O)c1cccc2cnccc12
InChIInChI=1S/C16H22N2O/c1-15(2,3)18-11-16(4,19)14-7-5-6-12-10-17-9-8-13(12)14/h5-10,18-19H,11H2,1-4H3
InChIKeyMIBWLRVMJYOWGR-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.83
Rot. Bonds3

About 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol

1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol (PubChem CID 66038703) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol
PubChem CID66038703
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol
SMILESCC(C)(C)NCC(C)(O)c1cccc2cnccc12
InChIInChI=1S/C16H22N2O/c1-15(2,3)18-11-16(4,19)14-7-5-6-12-10-17-9-8-13(12)14/h5-10,18-19H,11H2,1-4H3
InChIKeyMIBWLRVMJYOWGR-UHFFFAOYSA-N
XLogP2.83
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol (CID 66038703) is 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol is CC(C)(C)NCC(C)(O)c1cccc2cnccc12.
What is the InChIKey of 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol?
The InChIKey is MIBWLRVMJYOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2,3)18-11-16(4,19)14-7-5-6-12-10-17-9-8-13(12)14/h5-10,18-19H,11H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol?
1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol has a molecular weight of 258.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol is sourced from PubChem (CID 66038703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).