2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile

C9H17N3 — CID 170381955

IUPAC2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile
SMILESCC(C)NC1CCN(CC#N)C1
InChIInChI=1S/C9H17N3/c1-8(2)11-9-3-5-12(7-9)6-4-10/h8-9,11H,3,5-7H2,1-2H3
InChIKeyOZVVIVZWCXLHJJ-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds3

About 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile

2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile (PubChem CID 170381955) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile
PubChem CID170381955
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile
SMILESCC(C)NC1CCN(CC#N)C1
InChIInChI=1S/C9H17N3/c1-8(2)11-9-3-5-12(7-9)6-4-10/h8-9,11H,3,5-7H2,1-2H3
InChIKeyOZVVIVZWCXLHJJ-UHFFFAOYSA-N
XLogP0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile (CID 170381955) is 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile is CC(C)NC1CCN(CC#N)C1.
What is the InChIKey of 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile?
The InChIKey is OZVVIVZWCXLHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(2)11-9-3-5-12(7-9)6-4-10/h8-9,11H,3,5-7H2,1-2H3.
What are the key properties of 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile?
2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile has a molecular weight of 167.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 170381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).