4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol

C17H24N2O — CID 66001660

IUPAC4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol
SMILESCC(C)(C)NCCC(C)(O)c1cncc2ccccc12
InChIInChI=1S/C17H24N2O/c1-16(2,3)19-10-9-17(4,20)15-12-18-11-13-7-5-6-8-14(13)15/h5-8,11-12,19-20H,9-10H2,1-4H3
InChIKeyVDCGUVQEGDRKQU-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds4

About 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol

4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol (PubChem CID 66001660) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol.

Molecular Properties

Compound Name4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol
PubChem CID66001660
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol
SMILESCC(C)(C)NCCC(C)(O)c1cncc2ccccc12
InChIInChI=1S/C17H24N2O/c1-16(2,3)19-10-9-17(4,20)15-12-18-11-13-7-5-6-8-14(13)15/h5-8,11-12,19-20H,9-10H2,1-4H3
InChIKeyVDCGUVQEGDRKQU-UHFFFAOYSA-N
XLogP3.22
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol?
The IUPAC name of 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol (CID 66001660) is 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol.
What is the SMILES notation for 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol?
The canonical SMILES for 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol is CC(C)(C)NCCC(C)(O)c1cncc2ccccc12.
What is the InChIKey of 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol?
The InChIKey is VDCGUVQEGDRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16(2,3)19-10-9-17(4,20)15-12-18-11-13-7-5-6-8-14(13)15/h5-8,11-12,19-20H,9-10H2,1-4H3.
What are the key properties of 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol?
4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol has a molecular weight of 272.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol is sourced from PubChem (CID 66001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).