3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine

C17H27N — CID 116925484

IUPAC3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)ccc1CCC1CCNC1
InChIInChI=1S/C17H27N/c1-13-11-16(17(2,3)4)8-7-15(13)6-5-14-9-10-18-12-14/h7-8,11,14,18H,5-6,9-10,12H2,1-4H3
InChIKeyNSANJNBSASBWAZ-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.83
Rot. Bonds3

About 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine

3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine (PubChem CID 116925484) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine
PubChem CID116925484
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)ccc1CCC1CCNC1
InChIInChI=1S/C17H27N/c1-13-11-16(17(2,3)4)8-7-15(13)6-5-14-9-10-18-12-14/h7-8,11,14,18H,5-6,9-10,12H2,1-4H3
InChIKeyNSANJNBSASBWAZ-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-N,2-dimethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208714
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210856
4-tert-butyl-1-(2-pyrrolidin-3-ylethyl)pyridin-2-one
CID 167762843
3-[2-(2,3,4-trimethylphenyl)ethyl]piperidine
CID 116925658
4-tert-butyl-2,6-dimethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208583
4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115047377
3-[(4-chloro-2-methylphenyl)methyl]pyrrolidine
CID 83688595
4-[2-(5-bromo-2-methylphenyl)ethyl]piperidine
CID 116925720
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]pyrrolidine
CID 116925460
3-(2,4-dimethylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534079
3-(2-naphthalen-1-ylethyl)pyrrolidine
CID 116925512
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine?
The IUPAC name of 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine (CID 116925484) is 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine?
The canonical SMILES for 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine is Cc1cc(C(C)(C)C)ccc1CCC1CCNC1.
What is the InChIKey of 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine?
The InChIKey is NSANJNBSASBWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-13-11-16(17(2,3)4)8-7-15(13)6-5-14-9-10-18-12-14/h7-8,11,14,18H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine?
3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine has a molecular weight of 245.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 116925484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).