1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane

C36H87N5 — CID 158224519

IUPAC1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
SMILESC.C.C.C.C.CC1CCCN(C)C1.CC1CCCN1C.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1
InChIInChI=1S/2C7H15N.2C6H13N.C5H11N.5CH4/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-6-4-3-5-7(6)2;1-5-3-6(2)4-5;;;;;/h2*7H,3-6H2,1-2H3;2*6H,3-5H2,1-2H3;5H,3-4H2,1-2H3;5*1H4
InChIKeyGDQGGOUXQMLHKJ-UHFFFAOYSA-N
MW590.13 g/mol
LogP8.50
Rot. Bonds

About 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane

1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane (PubChem CID 158224519) has the molecular formula C36H87N5 and a molecular weight of 590.13 g/mol. Its IUPAC name is 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane.

Molecular Properties

Compound Name1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
PubChem CID158224519
Molecular FormulaC36H87N5
Molecular Weight590.13 g/mol
Exact Mass589.70
IUPAC Name1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
SMILESC.C.C.C.C.CC1CCCN(C)C1.CC1CCCN1C.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1
InChIInChI=1S/2C7H15N.2C6H13N.C5H11N.5CH4/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-6-4-3-5-7(6)2;1-5-3-6(2)4-5;;;;;/h2*7H,3-6H2,1-2H3;2*6H,3-5H2,1-2H3;5H,3-4H2,1-2H3;5*1H4
InChIKeyGDQGGOUXQMLHKJ-UHFFFAOYSA-N
XLogP8.50
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-ethyl-8-[5-[(3S)-8-ethyl-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]pentan-2-yl]-3-methyl-2,8-diazaspiro[4.5]decane
CID 156191330
2,8-Di(propan-2-yl)-2,8-diazaspiro[4.5]decane;3-methyl-2,8-di(propan-2-yl)-2,8-diazaspiro[4.5]decane
CID 156709747
1,3-Di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 157370694
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 157442108
bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157462762
3,5-Dimethyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 157508862
Ethane;methane;3-methyl-1-propan-2-ylazetidine;1-methyl-4-propan-2-ylpiperazine;4-methyl-1-propan-2-ylpiperidine;3-methyl-1-propan-2-ylpyrrolidine
CID 157729877
2,6-Di(propan-2-yl)-2-azaspiro[3.3]heptane;1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 158068005
Bis(1,4-ditert-butylpiperidine);bis(1,3-ditert-butylpyrrolidine)
CID 158109113
1,3-Di(propan-2-yl)azetidine;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 158271104
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 158680282
8-Tert-butyl-3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;1-tert-butyl-3-(2,2-dimethylpropyl)azetidine;1-tert-butyl-4-(2,2-dimethylpropyl)piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)pyrrolidine
CID 158808395

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane?
The IUPAC name of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane (CID 158224519) is 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane.
What is the SMILES notation for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane?
The canonical SMILES for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane is C.C.C.C.C.CC1CCCN(C)C1.CC1CCCN1C.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1.
What is the InChIKey of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane?
The InChIKey is GDQGGOUXQMLHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15N.2C6H13N.C5H11N.5CH4/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-6-4-3-5-7(6)2;1-5-3-6(2)4-5;;;;;/h2*7H,3-6H2,1-2H3;2*6H,3-5H2,1-2H3;5H,3-4H2,1-2H3;5*1H4.
What are the key properties of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane?
1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane has a molecular weight of 590.13 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane is sourced from PubChem (CID 158224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).