1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine

C21H34N2 — CID 171429424

IUPAC1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
SMILESCc1ccc(C2CCN(CC3CCN(C(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C21H34N2/c1-17-5-7-19(8-6-17)20-11-12-22(16-20)15-18-9-13-23(14-10-18)21(2,3)4/h5-8,18,20H,9-16H2,1-4H3
InChIKeyWYTKTQJUAQOERE-UHFFFAOYSA-N
MW314.52 g/mol
LogP4.29
Rot. Bonds3

About 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine

1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine (PubChem CID 171429424) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
PubChem CID171429424
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
SMILESCc1ccc(C2CCN(CC3CCN(C(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C21H34N2/c1-17-5-7-19(8-6-17)20-11-12-22(16-20)15-18-9-13-23(14-10-18)21(2,3)4/h5-8,18,20H,9-16H2,1-4H3
InChIKeyWYTKTQJUAQOERE-UHFFFAOYSA-N
XLogP4.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopentylmethyl)-3-[4-(4-methylphenyl)phenyl]piperidine
CID 155742728
ethane;1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperidine
CID 171070213
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
2-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]-7-azaspiro[3.5]nonane
CID 171069822
1-tert-butyl-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171429399
ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
CID 171070146
4-(1-tert-butylpyrrolidin-3-yl)aniline
CID 67250052
1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]methyl]piperidine
CID 135165028
4-(4-methylphenyl)-1-(oxolan-3-ylmethyl)piperidine
CID 155201522
1-tert-butyl-4-[[4-(3-methylpyrazol-1-yl)piperidin-1-yl]methyl]piperidine
CID 171576643
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine?
The IUPAC name of 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine (CID 171429424) is 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine.
What is the SMILES notation for 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine?
The canonical SMILES for 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine is Cc1ccc(C2CCN(CC3CCN(C(C)(C)C)CC3)C2)cc1.
What is the InChIKey of 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine?
The InChIKey is WYTKTQJUAQOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-17-5-7-19(8-6-17)20-11-12-22(16-20)15-18-9-13-23(14-10-18)21(2,3)4/h5-8,18,20H,9-16H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine?
1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine has a molecular weight of 314.52 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine is sourced from PubChem (CID 171429424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).