3-pyrrolidin-1-ylbutanenitrile

C8H14N2 — CID 46318245

IUPAC3-pyrrolidin-1-ylbutanenitrile
SMILESCC(CC#N)N1CCCC1
InChIInChI=1S/C8H14N2/c1-8(4-5-9)10-6-2-3-7-10/h8H,2-4,6-7H2,1H3
InChIKeyHTKXJNYGQWPZBP-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.38
Rot. Bonds2

About 3-pyrrolidin-1-ylbutanenitrile

3-pyrrolidin-1-ylbutanenitrile (PubChem CID 46318245) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbutanenitrile
PubChem CID46318245
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3-pyrrolidin-1-ylbutanenitrile
SMILESCC(CC#N)N1CCCC1
InChIInChI=1S/C8H14N2/c1-8(4-5-9)10-6-2-3-7-10/h8H,2-4,6-7H2,1H3
InChIKeyHTKXJNYGQWPZBP-UHFFFAOYSA-N
XLogP1.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Pyrrolidin-1-ylbutyronitrile
CID 118838
4-Diisopropylaminobutyronitrile
CID 83775
2-Methyl-2-(pyrrolidin-1-yl)propanenitrile
CID 12570647
2-(Pyrrolidin-1-yl)butanenitrile
CID 12510992
1-Methyl-2-pyrrolidinecarbonitrile
CID 14081616
3-Fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
CID 46894280
2-(Pyrrolidin-1-yl)propanenitrile
CID 12510991
(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59458515
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
CID 59689219
4-Fluoro-1-methylpyrrolidine-2-carbonitrile
CID 72359230
(2S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
CID 130392005
3-Fluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 131085932

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 3-pyrrolidin-1-ylbutanenitrile (CID 46318245) is 3-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 3-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 3-pyrrolidin-1-ylbutanenitrile is CC(CC#N)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylbutanenitrile?
The InChIKey is HTKXJNYGQWPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-8(4-5-9)10-6-2-3-7-10/h8H,2-4,6-7H2,1H3.
What are the key properties of 3-pyrrolidin-1-ylbutanenitrile?
3-pyrrolidin-1-ylbutanenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 46318245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).