1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine

C36H77N5 — CID 158054141

IUPAC1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine
SMILESCC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H20N2.C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;1-7-5-9(6-7)8(2,3)4/h9H,5-8H2,1-4H3;5-8H2,1-4H3;4-8H2,1-3H3;7H,5-6H2,1-4H3
InChIKeyFJVKUMMOKRLWLT-UHFFFAOYSA-N
MW580.05 g/mol
LogP7.56
Rot. Bonds

About 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine

1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine (PubChem CID 158054141) has the molecular formula C36H77N5 and a molecular weight of 580.05 g/mol. Its IUPAC name is 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine.

Molecular Properties

Compound Name1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine
PubChem CID158054141
Molecular FormulaC36H77N5
Molecular Weight580.05 g/mol
Exact Mass579.62
IUPAC Name1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine
SMILESCC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H20N2.C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;1-7-5-9(6-7)8(2,3)4/h9H,5-8H2,1-4H3;5-8H2,1-4H3;4-8H2,1-3H3;7H,5-6H2,1-4H3
InChIKeyFJVKUMMOKRLWLT-UHFFFAOYSA-N
XLogP7.56
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-Methyl-4-[1-[1-[1-(1-propan-2-ylpiperidin-3-yl)azetidin-3-yl]propan-2-yl]piperidin-4-yl]piperazine
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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
1,4-Dimethylpiperazine;1,4-dimethylpiperidine;1-ethylpiperidine
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1,4-Dimethylpiperazine;bis(1,4-dimethylpiperidine)
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1-tert-butyl-4-methylpiperazine;1-(1-ethylpiperidin-4-yl)-N,N-dimethylmethanamine;propane
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CID 144419691
N-methyl-1-[(1-methylpiperidin-4-yl)methyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]azetidin-3-amine
CID 155184309
1-Iodo-4-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]piperazine
CID 155184392
1,4-Bis[(1-ethylpiperidin-4-yl)methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine?
The IUPAC name of 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine (CID 158054141) is 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine.
What is the SMILES notation for 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine?
The canonical SMILES for 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine is CC(C)(C)N1CCCCC1.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine?
The InChIKey is FJVKUMMOKRLWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H20N2.C9H19N.C8H17N/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;1-7-5-9(6-7)8(2,3)4/h9H,5-8H2,1-4H3;5-8H2,1-4H3;4-8H2,1-3H3;7H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine?
1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine has a molecular weight of 580.05 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine is sourced from PubChem (CID 158054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).