4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile

C14H27N3 — CID 115651688

IUPAC4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCCN1CCCC1
InChIInChI=1S/C14H27N3/c1-14(2,7-5-8-15)13-16-9-6-12-17-10-3-4-11-17/h16H,3-7,9-13H2,1-2H3
InChIKeyZSVMNYLGOPJAAK-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.39
Rot. Bonds8

About 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile

4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile (PubChem CID 115651688) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
PubChem CID115651688
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCCN1CCCC1
InChIInChI=1S/C14H27N3/c1-14(2,7-5-8-15)13-16-9-6-12-17-10-3-4-11-17/h16H,3-7,9-13H2,1-2H3
InChIKeyZSVMNYLGOPJAAK-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile (CID 115651688) is 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile is CC(C)(CCC#N)CNCCCN1CCCC1.
What is the InChIKey of 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile?
The InChIKey is ZSVMNYLGOPJAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-14(2,7-5-8-15)13-16-9-6-12-17-10-3-4-11-17/h16H,3-7,9-13H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile?
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile is sourced from PubChem (CID 115651688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).