1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline

C22H23N — CID 91312759

IUPAC1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
SMILESCC1(C)CCN(C2CC2)c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C22H23N/c1-22(2)14-15-23(19-11-12-19)21-13-10-18(16-20(21)22)9-8-17-6-4-3-5-7-17/h3-7,10,13,16,19H,11-12,14-15H2,1-2H3
InChIKeyVRYDTSXOLFRHGI-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.74
Rot. Bonds1

About 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline

1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline (PubChem CID 91312759) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline.

Molecular Properties

Compound Name1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
PubChem CID91312759
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
SMILESCC1(C)CCN(C2CC2)c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C22H23N/c1-22(2)14-15-23(19-11-12-19)21-13-10-18(16-20(21)22)9-8-17-6-4-3-5-7-17/h3-7,10,13,16,19H,11-12,14-15H2,1-2H3
InChIKeyVRYDTSXOLFRHGI-UHFFFAOYSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole
CID 102478702
2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
CID 101473928
4,4-dimethyl-6-[(E)-3-methylpent-3-en-1-ynyl]-1-prop-2-ynyl-2,3-dihydroquinoline
CID 134256191
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene
CID 67585796
1-methyl-4-[4-(2-phenylethynyl)phenoxy]piperidine
CID 134126073
2-[2-[4-[2-(5,10-dimethylphenazin-2-yl)ethynyl]phenyl]ethynyl]-5,10-dimethylphenazine
CID 11734255
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]
CID 142131827
2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
CID 152538841
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
CID 19786981

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline?
The IUPAC name of 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline (CID 91312759) is 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline.
What is the SMILES notation for 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline?
The canonical SMILES for 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline is CC1(C)CCN(C2CC2)c2ccc(C#Cc3ccccc3)cc21.
What is the InChIKey of 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline?
The InChIKey is VRYDTSXOLFRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-22(2)14-15-23(19-11-12-19)21-13-10-18(16-20(21)22)9-8-17-6-4-3-5-7-17/h3-7,10,13,16,19H,11-12,14-15H2,1-2H3.
What are the key properties of 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline?
1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline has a molecular weight of 301.43 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline is sourced from PubChem (CID 91312759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).