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

C12H24N4 — CID 63165419

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCC(N(C)C)C1
InChIInChI=1S/C12H24N4/c1-10(2)14-11(7-13)8-16-6-5-12(9-16)15(3)4/h10-12,14H,5-6,8-9H2,1-4H3
InChIKeyIRJRVCYTPFPWMQ-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.51
Rot. Bonds5

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

3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile (PubChem CID 63165419) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile
PubChem CID63165419
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCC(N(C)C)C1
InChIInChI=1S/C12H24N4/c1-10(2)14-11(7-13)8-16-6-5-12(9-16)15(3)4/h10-12,14H,5-6,8-9H2,1-4H3
InChIKeyIRJRVCYTPFPWMQ-UHFFFAOYSA-N
XLogP0.51
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile (CID 63165419) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)CN1CCC(N(C)C)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile?
The InChIKey is IRJRVCYTPFPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-10(2)14-11(7-13)8-16-6-5-12(9-16)15(3)4/h10-12,14H,5-6,8-9H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile?
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile has a molecular weight of 224.35 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63165419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).