6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine

C25H27N3O — CID 67347348

IUPAC6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine
SMILESCC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C25H27N3O/c1-25(2,3)11-10-18-6-4-5-7-21(18)19-8-9-22-20(16-19)17-23(24(26)27-22)28-12-14-29-15-13-28/h4-9,16-17H,12-15H2,1-3H3,(H2,26,27)
InChIKeyODIAFITZPGNUHW-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.72
Rot. Bonds2

About 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine

6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine (PubChem CID 67347348) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine.

Molecular Properties

Compound Name6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine
PubChem CID67347348
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine
SMILESCC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C25H27N3O/c1-25(2,3)11-10-18-6-4-5-7-21(18)19-8-9-22-20(16-19)17-23(24(26)27-22)28-12-14-29-15-13-28/h4-9,16-17H,12-15H2,1-3H3,(H2,26,27)
InChIKeyODIAFITZPGNUHW-UHFFFAOYSA-N
XLogP4.72
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine?
The IUPAC name of 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine (CID 67347348) is 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine.
What is the SMILES notation for 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine?
The canonical SMILES for 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine is CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine?
The InChIKey is ODIAFITZPGNUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-25(2,3)11-10-18-6-4-5-7-21(18)19-8-9-22-20(16-19)17-23(24(26)27-22)28-12-14-29-15-13-28/h4-9,16-17H,12-15H2,1-3H3,(H2,26,27).
What are the key properties of 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine?
6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine has a molecular weight of 385.51 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-morpholin-4-ylquinolin-2-amine is sourced from PubChem (CID 67347348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).