1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine

C19H31NO — CID 2263098

IUPAC1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
SMILESCc1ccc(OCCCCN2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO/c1-16-9-10-18(17(15-16)19(2,3)4)21-14-8-7-13-20-11-5-6-12-20/h9-10,15H,5-8,11-14H2,1-4H3
InChIKeyFYDOVGAROPATMB-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.55
Rot. Bonds6

About 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine

1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine (PubChem CID 2263098) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
PubChem CID2263098
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
SMILESCc1ccc(OCCCCN2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO/c1-16-9-10-18(17(15-16)19(2,3)4)21-14-8-7-13-20-11-5-6-12-20/h9-10,15H,5-8,11-14H2,1-4H3
InChIKeyFYDOVGAROPATMB-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.55
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-[5-(2-tert-butyl-4-methylphenoxy)pentyl]piperazine
CID 5223642
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
[5-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanol
CID 63325192
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine
CID 2183742

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine?
The IUPAC name of 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine (CID 2263098) is 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine is Cc1ccc(OCCCCN2CCCC2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine?
The InChIKey is FYDOVGAROPATMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-16-9-10-18(17(15-16)19(2,3)4)21-14-8-7-13-20-11-5-6-12-20/h9-10,15H,5-8,11-14H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine?
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine has a molecular weight of 289.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine is sourced from PubChem (CID 2263098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).