1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C36H76N4 — CID 159897643

IUPAC1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.2C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h9H,5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyNVNZEEDWMSDVMH-UHFFFAOYSA-N
MW565.03 g/mol
LogP8.94
Rot. Bonds

About 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 159897643) has the molecular formula C36H76N4 and a molecular weight of 565.03 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
PubChem CID159897643
Molecular FormulaC36H76N4
Molecular Weight565.03 g/mol
Exact Mass564.61
IUPAC Name1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.2C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h9H,5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyNVNZEEDWMSDVMH-UHFFFAOYSA-N
XLogP8.94
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 58101750
1-Azabicyclo[2.2.2]octane;1-methylpyrrolidine
CID 70134138
4-Piperidin-1-yl-1-[2-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]propan-2-yl]piperidine
CID 138517361
1-Tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine
CID 138656878
Tris(1,4-dimethylpiperidine);ethane
CID 142929769
2-Tert-butyl-8-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146548379
3-Tert-butyl-9-[(1-tert-butylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 146549057
8-Tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146549060
ethane;N-ethyl-N-methylpropan-2-amine;1-propan-2-yl-4-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]piperazine
CID 155702563
Methane;tris(1-(2-methylpropyl)piperidine);1-(2-methylpropyl)pyrrolidine
CID 157119616
1-Tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
CID 157194330
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 157442108

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 159897643) is 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The InChIKey is NVNZEEDWMSDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.2C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h9H,5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 565.03 g/mol, XLogP of 8.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 159897643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).