2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline

C21H27NO — CID 21407626

IUPAC2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline
SMILESCC1CC(C)(C)N(CCOCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H27NO/c1-17-15-21(2,3)22(20-12-8-7-11-19(17)20)13-14-23-16-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyVMCKJNDPRBACLI-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.00
Rot. Bonds5

About 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline

2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline (PubChem CID 21407626) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline
PubChem CID21407626
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline
SMILESCC1CC(C)(C)N(CCOCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H27NO/c1-17-15-21(2,3)22(20-12-8-7-11-19(17)20)13-14-23-16-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyVMCKJNDPRBACLI-UHFFFAOYSA-N
XLogP5.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21407659
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498622
5,5-dimethyl-1-(2-phenylmethoxyethyl)imidazolidin-2-one
CID 21460407
1-benzyl-7-chloro-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498615
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetohydrazide
CID 132649450
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921
1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanol
CID 23368968
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
phenyl-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 903985
bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane
CID 164667596
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate
CID 21407640

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline?
The IUPAC name of 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline (CID 21407626) is 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline.
What is the SMILES notation for 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline?
The canonical SMILES for 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline is CC1CC(C)(C)N(CCOCc2ccccc2)c2ccccc21.
What is the InChIKey of 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline?
The InChIKey is VMCKJNDPRBACLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-17-15-21(2,3)22(20-12-8-7-11-19(17)20)13-14-23-16-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline?
2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline has a molecular weight of 309.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline is sourced from PubChem (CID 21407626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).