1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol

C13H21NO — CID 123453481

IUPAC1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCCC(O)CN1CCC2C=CC=CC2C1
InChIInChI=1S/C13H21NO/c1-2-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,11-13,15H,2,7-10H2,1H3
InChIKeyRGZPQLRZPYHIFE-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.82
Rot. Bonds3

About 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol

1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol (PubChem CID 123453481) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol
PubChem CID123453481
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCCC(O)CN1CCC2C=CC=CC2C1
InChIInChI=1S/C13H21NO/c1-2-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,11-13,15H,2,7-10H2,1H3
InChIKeyRGZPQLRZPYHIFE-UHFFFAOYSA-N
XLogP1.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cambridge id 5426897
CID 2845911
Cambridge id 5430747
CID 2846138
N-(2'-hydroxyethyl)tetrahydroquinoline
CID 67831453
N-(2-hydroxyethyl)tetrahydroisoquinoline
CID 129790434
1-[4-[(3E,5Z)-3-fluoro-2-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-2-ol
CID 143466122
3-(1-Propylpiperidin-3-yl)cyclohexa-2,4-dien-1-ol
CID 54344402
(3R,4R)-4-cyclohexa-2,4-dien-1-yl-1-methylpiperidin-3-ol
CID 68028749
1-[(2,2,6,6-Tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-ol
CID 140295903
1-(2,2,4-Trimethyl-3,4,4a,5-tetrahydroquinolin-1-yl)propan-2-ol
CID 140324353
1-(2,2,4-Trimethyl-3,4,4a,5-tetrahydroquinolin-1-yl)butan-2-ol
CID 140324362
(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol
CID 141149190
1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propan-2-ol
CID 149251496

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol?
The IUPAC name of 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol (CID 123453481) is 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol.
What is the SMILES notation for 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol?
The canonical SMILES for 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol is CCC(O)CN1CCC2C=CC=CC2C1.
What is the InChIKey of 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol?
The InChIKey is RGZPQLRZPYHIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6,11-13,15H,2,7-10H2,1H3.
What are the key properties of 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol?
1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol has a molecular weight of 207.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)butan-2-ol is sourced from PubChem (CID 123453481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).