3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine

C18H29N — CID 117403115

IUPAC3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine
SMILESCC(C)(C)CC(C)(C)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C18H29N/c1-17(2,3)13-18(4,5)16-8-6-14(7-9-16)15-10-11-19-12-15/h6-9,15,19H,10-13H2,1-5H3
InChIKeyAGPCDNUJUKGBEG-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.48
Rot. Bonds3

About 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine

3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine (PubChem CID 117403115) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine
PubChem CID117403115
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine
SMILESCC(C)(C)CC(C)(C)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C18H29N/c1-17(2,3)13-18(4,5)16-8-6-14(7-9-16)15-10-11-19-12-15/h6-9,15,19H,10-13H2,1-5H3
InChIKeyAGPCDNUJUKGBEG-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine
CID 117436802
2-methyl-2-(4-pyrrolidin-3-ylphenyl)propan-1-amine
CID 84786353
3-(4-tert-butylphenyl)piperidine
CID 24904200
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 71742225
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride
CID 71742224
3-methyl-3-(4-piperidin-4-ylphenyl)butan-1-amine
CID 116988059
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409611
3-[4-[cyclopropyl(difluoro)methyl]phenyl]pyrrolidine
CID 116992340
2-methyl-4-(4-pyrrolidin-3-ylphenyl)butan-2-ol
CID 117116636
3-[4-(2,2-dimethylpropyl)phenyl]piperidine
CID 117335235
ethane;3-phenylpyrrolidine
CID 91032726
3-(4-ethylsulfanylphenyl)pyrrolidine
CID 82492447

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine (CID 117403115) is 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine is CC(C)(C)CC(C)(C)c1ccc(C2CCNC2)cc1.
What is the InChIKey of 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine?
The InChIKey is AGPCDNUJUKGBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-17(2,3)13-18(4,5)16-8-6-14(7-9-16)15-10-11-19-12-15/h6-9,15,19H,10-13H2,1-5H3.
What are the key properties of 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine?
3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine has a molecular weight of 259.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 117403115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).