1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine

C48H101N5 — CID 162119602

IUPAC1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine
SMILESCC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)NC1.CC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1
InChIInChI=1S/2C8H16.3C7H15N.C6H13N.C5H11N/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-5-3-6(2)4-5/h2*7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyZHFRZSKLOWZOLA-UHFFFAOYSA-N
MW748.37 g/mol
LogP11.28
Rot. Bonds

About 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine

1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine (PubChem CID 162119602) has the molecular formula C48H101N5 and a molecular weight of 748.37 g/mol. Its IUPAC name is 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine.

Molecular Properties

Compound Name1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine
PubChem CID162119602
Molecular FormulaC48H101N5
Molecular Weight748.37 g/mol
Exact Mass747.81
IUPAC Name1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine
SMILESCC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)NC1.CC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1
InChIInChI=1S/2C8H16.3C7H15N.C6H13N.C5H11N/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-5-3-6(2)4-5/h2*7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyZHFRZSKLOWZOLA-UHFFFAOYSA-N
XLogP11.28
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.37
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine?
The IUPAC name of 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine (CID 162119602) is 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine.
What is the SMILES notation for 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine?
The canonical SMILES for 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine is CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)NC1.CC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1.
What is the InChIKey of 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine?
The InChIKey is ZHFRZSKLOWZOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16.3C7H15N.C6H13N.C5H11N/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-5-3-6(2)4-5/h2*7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine?
1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine has a molecular weight of 748.37 g/mol, XLogP of 11.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazetidine;bis(1,4-dimethylcyclohexane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;2,5-dimethylpiperidine;1,3-dimethylpyrrolidine is sourced from PubChem (CID 162119602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).