1-methyl-2-octylpyrrolidine

C13H27N — CID 558657

IUPAC1-methyl-2-octylpyrrolidine
SMILESCCCCCCCCC1CCCN1C
InChIInChI=1S/C13H27N/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)2/h13H,3-12H2,1-2H3
InChIKeyRPBVXAOKXQXCID-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.83
Rot. Bonds7

About 1-methyl-2-octylpyrrolidine

1-methyl-2-octylpyrrolidine (PubChem CID 558657) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 1-methyl-2-octylpyrrolidine.

Molecular Properties

Compound Name1-methyl-2-octylpyrrolidine
PubChem CID558657
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name1-methyl-2-octylpyrrolidine
SMILESCCCCCCCCC1CCCN1C
InChIInChI=1S/C13H27N/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)2/h13H,3-12H2,1-2H3
InChIKeyRPBVXAOKXQXCID-UHFFFAOYSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-octylpyrrolidine?
The IUPAC name of 1-methyl-2-octylpyrrolidine (CID 558657) is 1-methyl-2-octylpyrrolidine.
What is the SMILES notation for 1-methyl-2-octylpyrrolidine?
The canonical SMILES for 1-methyl-2-octylpyrrolidine is CCCCCCCCC1CCCN1C.
What is the InChIKey of 1-methyl-2-octylpyrrolidine?
The InChIKey is RPBVXAOKXQXCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)2/h13H,3-12H2,1-2H3.
What are the key properties of 1-methyl-2-octylpyrrolidine?
1-methyl-2-octylpyrrolidine has a molecular weight of 197.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-octylpyrrolidine is sourced from PubChem (CID 558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).