1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine

C40H87N7 — CID 159478610

IUPAC1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine
SMILESCC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/2C7H15N.2C6H13N.2C5H11N.C4H9N/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;1-7-5-3-2-4-6-7;1-5-3-6(2)4-5;1-6-4-2-3-5-6;1-5-3-2-4-5/h2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;2-6H2,1H3;5H,3-4H2,1-2H3;2-5H2,1H3;2-4H2,1H3
InChIKeyLWRZFCURRVMABA-UHFFFAOYSA-N
MW666.18 g/mol
LogP6.36
Rot. Bonds

About 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine

1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine (PubChem CID 159478610) has the molecular formula C40H87N7 and a molecular weight of 666.18 g/mol. Its IUPAC name is 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine.

Molecular Properties

Compound Name1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine
PubChem CID159478610
Molecular FormulaC40H87N7
Molecular Weight666.18 g/mol
Exact Mass665.70
IUPAC Name1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine
SMILESCC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/2C7H15N.2C6H13N.2C5H11N.C4H9N/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;1-7-5-3-2-4-6-7;1-5-3-6(2)4-5;1-6-4-2-3-5-6;1-5-3-2-4-5/h2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;2-6H2,1H3;5H,3-4H2,1-2H3;2-5H2,1H3;2-4H2,1H3
InChIKeyLWRZFCURRVMABA-UHFFFAOYSA-N
XLogP6.36
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
CID 157465865
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
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157557675
1,3-Dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 158224519
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
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine);ethane
CID 159510879
2,6-Di(propan-2-yl)-2,6-diazaspiro[3.3]heptane;bis(2,7-di(propan-2-yl)-2,7-diazaspiro[3.5]nonane);2,8-di(propan-2-yl)-2,8-diazaspiro[3.5]nonane;bis(2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane);ethane
CID 159931705
tetrakis(1,3-ditert-butylazetidine);1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine);(3R)-1,3-ditert-butylpyrrolidine;(3S)-1,3-ditert-butylpyrrolidine
CID 160099104
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine);propane
CID 160299432
1-(5-Methylhexyl)azetidine;bis(1-(5-methylhexyl)piperidine);1-(5-methylhexyl)pyrrolidine;1-(4-methylpentyl)azetidine;bis(1-(4-methylpentyl)piperidine);1-(4-methylpentyl)pyrrolidine
CID 160378862
bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
CID 160401540

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine?
The IUPAC name of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine (CID 159478610) is 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine.
What is the SMILES notation for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine?
The canonical SMILES for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine is CC1CCCN(C)C1.CC1CCN(C)C1.CC1CCN(C)CC1.CC1CN(C)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1.
What is the InChIKey of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine?
The InChIKey is LWRZFCURRVMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15N.2C6H13N.2C5H11N.C4H9N/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;1-7-5-3-2-4-6-7;1-5-3-6(2)4-5;1-6-4-2-3-5-6;1-5-3-2-4-5/h2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;2-6H2,1H3;5H,3-4H2,1-2H3;2-5H2,1H3;2-4H2,1H3.
What are the key properties of 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine?
1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine has a molecular weight of 666.18 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine is sourced from PubChem (CID 159478610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).