2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol

C15H19NO — CID 167271068

IUPAC2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol
SMILESCC(C)(C#Cc1cccc2c1CCCN2)CO
InChIInChI=1S/C15H19NO/c1-15(2,11-17)9-8-12-5-3-7-14-13(12)6-4-10-16-14/h3,5,7,16-17H,4,6,10-11H2,1-2H3
InChIKeyKEXPVHONXIUBLG-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.41
Rot. Bonds1

About 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol

2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol (PubChem CID 167271068) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol
PubChem CID167271068
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol
SMILESCC(C)(C#Cc1cccc2c1CCCN2)CO
InChIInChI=1S/C15H19NO/c1-15(2,11-17)9-8-12-5-3-7-14-13(12)6-4-10-16-14/h3,5,7,16-17H,4,6,10-11H2,1-2H3
InChIKeyKEXPVHONXIUBLG-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile
CID 84654427
2-methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-6-yl)butan-2-ol
CID 105493478
2-(2,3,4,5-tetrahydro-1H-1-benzazepin-6-yl)propan-2-ol
CID 84673552
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 107852782
5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline
CID 170694222
5-(2-fluoro-2-methylpropoxy)-1,2,3,4-tetrahydroquinoline
CID 115075184
N-tert-butyl-1,2,3,4-tetrahydroquinoline-5-sulfonamide
CID 104773710
1,2,3,4-tetrahydroquinolin-5-ylmethanamine;dihydrochloride
CID 43810457
5-methoxy-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 133058760
2-(1,2,3,4-tetrahydroquinolin-5-yl)phenol
CID 69017976
N-(2-hydroxyethyl)-N-methyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 62850061
2,2-dimethyl-N-(1,2,3,4-tetrahydroquinolin-5-ylmethyl)butan-1-amine
CID 103462222

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol?
The IUPAC name of 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol (CID 167271068) is 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol.
What is the SMILES notation for 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol?
The canonical SMILES for 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol is CC(C)(C#Cc1cccc2c1CCCN2)CO.
What is the InChIKey of 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol?
The InChIKey is KEXPVHONXIUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-15(2,11-17)9-8-12-5-3-7-14-13(12)6-4-10-16-14/h3,5,7,16-17H,4,6,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol?
2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol has a molecular weight of 229.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,2,3,4-tetrahydroquinolin-5-yl)but-3-yn-1-ol is sourced from PubChem (CID 167271068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).