ethane;1-(1-methylpyrrolidin-3-yl)azepane

C13H28N2 — CID 142272859

IUPACethane;1-(1-methylpyrrolidin-3-yl)azepane
SMILESCC.CN1CCC(N2CCCCCC2)C1
InChIInChI=1S/C11H22N2.C2H6/c1-12-9-6-11(10-12)13-7-4-2-3-5-8-13;1-2/h11H,2-10H2,1H3;1-2H3
InChIKeyPVVDZSSUGGBAPK-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.59
Rot. Bonds1

About ethane;1-(1-methylpyrrolidin-3-yl)azepane

ethane;1-(1-methylpyrrolidin-3-yl)azepane (PubChem CID 142272859) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is ethane;1-(1-methylpyrrolidin-3-yl)azepane.

Molecular Properties

Compound Nameethane;1-(1-methylpyrrolidin-3-yl)azepane
PubChem CID142272859
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Nameethane;1-(1-methylpyrrolidin-3-yl)azepane
SMILESCC.CN1CCC(N2CCCCCC2)C1
InChIInChI=1S/C11H22N2.C2H6/c1-12-9-6-11(10-12)13-7-4-2-3-5-8-13;1-2/h11H,2-10H2,1H3;1-2H3
InChIKeyPVVDZSSUGGBAPK-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(1-methylpiperidine)
CID 158552360
ethane;1-methyl-4-piperidin-1-ylpiperidine;propane
CID 143818996
4-methyl-1-(1-methylpyrrolidin-3-yl)piperidine
CID 126993329
1-methyl-4-[1-(1-methylpyrrolidin-3-yl)azetidin-3-yl]piperazine
CID 167091081
1-[(3S)-1-methylpyrrolidin-3-yl]piperazine
CID 94910735
4-(1-methylpyrrolidin-3-yl)piperazin-1-amine
CID 177318483
3-(azetidin-1-yl)-1-methylazetidine;ethane
CID 170747536
2-methyl-5-(1-methylpyrrolidin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155218522
3-(3-ethylazetidin-1-yl)-1-methylpyrrolidine
CID 164846501
ethane;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 144911273
bis(1,4-dimethylpiperazine);1,4-dimethylpiperidine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-methylazepane;bis(1-methylpiperidine);4-methylpiperidine
CID 159931852
3,3-difluoro-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine
CID 156546245

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-methylpyrrolidin-3-yl)azepane?
The IUPAC name of ethane;1-(1-methylpyrrolidin-3-yl)azepane (CID 142272859) is ethane;1-(1-methylpyrrolidin-3-yl)azepane.
What is the SMILES notation for ethane;1-(1-methylpyrrolidin-3-yl)azepane?
The canonical SMILES for ethane;1-(1-methylpyrrolidin-3-yl)azepane is CC.CN1CCC(N2CCCCCC2)C1.
What is the InChIKey of ethane;1-(1-methylpyrrolidin-3-yl)azepane?
The InChIKey is PVVDZSSUGGBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C2H6/c1-12-9-6-11(10-12)13-7-4-2-3-5-8-13;1-2/h11H,2-10H2,1H3;1-2H3.
What are the key properties of ethane;1-(1-methylpyrrolidin-3-yl)azepane?
ethane;1-(1-methylpyrrolidin-3-yl)azepane has a molecular weight of 212.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-methylpyrrolidin-3-yl)azepane is sourced from PubChem (CID 142272859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).