(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol

C15H20N2O — CID 155154320

IUPAC(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
SMILESCC(C)(C)NC[C@H](O)c1nccc2ccccc12
InChIInChI=1S/C15H20N2O/c1-15(2,3)17-10-13(18)14-12-7-5-4-6-11(12)8-9-16-14/h4-9,13,17-18H,10H2,1-3H3/t13-/m0/s1
InChIKeyLTRDBMQQDPODCF-ZDUSSCGKSA-N
MW244.34 g/mol
LogP2.66
Rot. Bonds3

About (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol

(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol (PubChem CID 155154320) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol.

Molecular Properties

Compound Name(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
PubChem CID155154320
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
SMILESCC(C)(C)NC[C@H](O)c1nccc2ccccc12
InChIInChI=1S/C15H20N2O/c1-15(2,3)17-10-13(18)14-12-7-5-4-6-11(12)8-9-16-14/h4-9,13,17-18H,10H2,1-3H3/t13-/m0/s1
InChIKeyLTRDBMQQDPODCF-ZDUSSCGKSA-N
XLogP2.66
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-1-(3-chloro-2-pyridinyl)ethanol
CID 138472942
isoquinolin-1-ylmethanediol
CID 57261748
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
(1S)-2-(tert-butylamino)-1-quinolin-2-ylethanol;sulfane
CID 159416037
2-(tert-butylamino)-1-(3-methoxypyrazin-2-yl)ethanol
CID 104516709
1-isoquinolin-1-yl-3-phenylpropan-1-ol
CID 63950464
(1S)-2-(tert-butylamino)-1-(7-fluoroquinolin-8-yl)ethanol
CID 155461834
(1-isoquinolin-1-yl-3-methylbut-3-enyl)hydrazine
CID 105220668
2-(tert-butylamino)-1-quinolin-6-ylethanol
CID 81221991
(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
CID 139121134
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
2-isoquinolin-1-yl-N,3-dimethylbutan-1-amine
CID 116995264

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol?
The IUPAC name of (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol (CID 155154320) is (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol.
What is the SMILES notation for (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol?
The canonical SMILES for (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol is CC(C)(C)NC[C@H](O)c1nccc2ccccc12.
What is the InChIKey of (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol?
The InChIKey is LTRDBMQQDPODCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2,3)17-10-13(18)14-12-7-5-4-6-11(12)8-9-16-14/h4-9,13,17-18H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol?
(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol has a molecular weight of 244.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol is sourced from PubChem (CID 155154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).