3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline

C16H17NO — CID 20737597

IUPAC3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
SMILESCC(C)(C)OCC#Cc1cnc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-16(2,3)18-10-6-7-13-11-14-8-4-5-9-15(14)17-12-13/h4-5,8-9,11-12H,10H2,1-3H3
InChIKeyDCMZAFTXCKYKIE-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.40
Rot. Bonds1

About 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline

3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline (PubChem CID 20737597) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
PubChem CID20737597
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
SMILESCC(C)(C)OCC#Cc1cnc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-16(2,3)18-10-6-7-13-11-14-8-4-5-9-15(14)17-12-13/h4-5,8-9,11-12H,10H2,1-3H3
InChIKeyDCMZAFTXCKYKIE-UHFFFAOYSA-N
XLogP3.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanol;3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
CID 158903966
N-methyl-3-quinolin-3-ylprop-2-yn-1-amine
CID 114497793
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
3-quinolin-3-ylprop-2-ynyl N,N-di(propan-2-yl)carbamate
CID 66669552
4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline
CID 142014507
3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate
CID 11200137
2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol
CID 107388367
3-prop-2-ynoxyquinoline
CID 102847055
N,2,2-trimethyl-3-quinolin-3-yloxypropan-1-amine
CID 107387869
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
3-(2,3-dimethylbutan-2-yloxy)quinoline
CID 142318662
(E)-2-methyl-4-quinolin-3-ylbut-3-en-2-ol
CID 134838021

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline (CID 20737597) is 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline is CC(C)(C)OCC#Cc1cnc2ccccc2c1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline?
The InChIKey is DCMZAFTXCKYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(2,3)18-10-6-7-13-11-14-8-4-5-9-15(14)17-12-13/h4-5,8-9,11-12H,10H2,1-3H3.
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline?
3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline has a molecular weight of 239.32 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline is sourced from PubChem (CID 20737597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).