2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine

C19H31N — CID 102300432

IUPAC2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine
SMILESCN1CCCC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H31N/c1-18(2,3)15-11-14(17-9-8-10-20(17)7)12-16(13-15)19(4,5)6/h11-13,17H,8-10H2,1-7H3
InChIKeySZWHBNDDZMSBHG-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.05
Rot. Bonds1

About 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine

2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine (PubChem CID 102300432) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine
PubChem CID102300432
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine
SMILESCN1CCCC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H31N/c1-18(2,3)15-11-14(17-9-8-10-20(17)7)12-16(13-15)19(4,5)6/h11-13,17H,8-10H2,1-7H3
InChIKeySZWHBNDDZMSBHG-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine (CID 102300432) is 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine is CN1CCCC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine?
The InChIKey is SZWHBNDDZMSBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-18(2,3)15-11-14(17-9-8-10-20(17)7)12-16(13-15)19(4,5)6/h11-13,17H,8-10H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine?
2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine has a molecular weight of 273.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine is sourced from PubChem (CID 102300432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).