1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine

C24H33NO2 — CID 170173282

IUPAC1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine
SMILESCc1ccccc1OCC1CCC(COc2ccccc2C)N1C(C)(C)C
InChIInChI=1S/C24H33NO2/c1-18-10-6-8-12-22(18)26-16-20-14-15-21(25(20)24(3,4)5)17-27-23-13-9-7-11-19(23)2/h6-13,20-21H,14-17H2,1-5H3
InChIKeyLMVXFSDPSMFDEX-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.39
Rot. Bonds6

About 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine

1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine (PubChem CID 170173282) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine
PubChem CID170173282
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine
SMILESCc1ccccc1OCC1CCC(COc2ccccc2C)N1C(C)(C)C
InChIInChI=1S/C24H33NO2/c1-18-10-6-8-12-22(18)26-16-20-14-15-21(25(20)24(3,4)5)17-27-23-13-9-7-11-19(23)2/h6-13,20-21H,14-17H2,1-5H3
InChIKeyLMVXFSDPSMFDEX-UHFFFAOYSA-N
XLogP5.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopentylmethoxy)-2-methylbenzene
CID 59117156
2-[(2-methylphenoxy)methyl]cyclopropan-1-amine
CID 112547316
2-methyl-5-[(2-methylphenoxy)methyl]oxolane
CID 103141002
ethane;2-[(2-methylphenoxy)methyl]thiirane
CID 144517451
3-[(2-methylphenoxy)methyl]oxetane
CID 116820110
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 23111982
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
1-methyl-2-(2,2,3,3-tetramethylbutoxy)benzene
CID 158477998
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine?
The IUPAC name of 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine (CID 170173282) is 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine?
The canonical SMILES for 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine is Cc1ccccc1OCC1CCC(COc2ccccc2C)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine?
The InChIKey is LMVXFSDPSMFDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-18-10-6-8-12-22(18)26-16-20-14-15-21(25(20)24(3,4)5)17-27-23-13-9-7-11-19(23)2/h6-13,20-21H,14-17H2,1-5H3.
What are the key properties of 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine?
1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine has a molecular weight of 367.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,5-bis[(2-methylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 170173282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).