3-methyl-1-pentylpyrrolidine-3-carbonitrile

C11H20N2 — CID 142123327

IUPAC3-methyl-1-pentylpyrrolidine-3-carbonitrile
SMILESCCCCCN1CCC(C)(C#N)C1
InChIInChI=1S/C11H20N2/c1-3-4-5-7-13-8-6-11(2,9-12)10-13/h3-8,10H2,1-2H3
InChIKeyRRCMSCYIZMKDFL-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.41
Rot. Bonds4

About 3-methyl-1-pentylpyrrolidine-3-carbonitrile

3-methyl-1-pentylpyrrolidine-3-carbonitrile (PubChem CID 142123327) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-methyl-1-pentylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-pentylpyrrolidine-3-carbonitrile
PubChem CID142123327
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-methyl-1-pentylpyrrolidine-3-carbonitrile
SMILESCCCCCN1CCC(C)(C#N)C1
InChIInChI=1S/C11H20N2/c1-3-4-5-7-13-8-6-11(2,9-12)10-13/h3-8,10H2,1-2H3
InChIKeyRRCMSCYIZMKDFL-UHFFFAOYSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile
CID 103994156
3-amino-1-pentylpiperidine-3-carbonitrile
CID 117012870
2,8-dipentyl-2,8-diazaspiro[4.5]decane;ethane
CID 156829992
1-hexyl-4,4-dimethylpiperidine
CID 18722930
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
1-(2-ethoxyethyl)-4-methylpiperidine-4-carbonitrile
CID 103993940
4-methyl-1-(4-methylpentyl)piperidine-4-carbonitrile
CID 102672948
4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826
3-(3-cyano-3-methylpyrrolidin-1-yl)-2-methylpropanoic acid
CID 164653373
2-amino-3-(3-cyano-3-methylpyrrolidin-1-yl)propanoic acid
CID 164653376
1-hexyl-4-methylpiperidin-4-amine
CID 142516140
1-(2-fluoroethyl)-4-methylpiperidine-4-carbonitrile
CID 103993957

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pentylpyrrolidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-pentylpyrrolidine-3-carbonitrile (CID 142123327) is 3-methyl-1-pentylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-pentylpyrrolidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-pentylpyrrolidine-3-carbonitrile is CCCCCN1CCC(C)(C#N)C1.
What is the InChIKey of 3-methyl-1-pentylpyrrolidine-3-carbonitrile?
The InChIKey is RRCMSCYIZMKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-4-5-7-13-8-6-11(2,9-12)10-13/h3-8,10H2,1-2H3.
What are the key properties of 3-methyl-1-pentylpyrrolidine-3-carbonitrile?
3-methyl-1-pentylpyrrolidine-3-carbonitrile has a molecular weight of 180.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pentylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 142123327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).