4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile

C9H17N3 — CID 103577008

IUPAC4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1CN(CCCC#N)CC1N
InChIInChI=1S/C9H17N3/c1-8-6-12(7-9(8)11)5-3-2-4-10/h8-9H,2-3,5-7,11H2,1H3
InChIKeyANWQPHFIZSPVTK-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.57
Rot. Bonds3

About 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile

4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile (PubChem CID 103577008) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile
PubChem CID103577008
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1CN(CCCC#N)CC1N
InChIInChI=1S/C9H17N3/c1-8-6-12(7-9(8)11)5-3-2-4-10/h8-9H,2-3,5-7,11H2,1H3
InChIKeyANWQPHFIZSPVTK-UHFFFAOYSA-N
XLogP0.57
TPSA53.05 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 ≤ 50.57
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-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile?
The IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile (CID 103577008) is 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile is CC1CN(CCCC#N)CC1N.
What is the InChIKey of 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile?
The InChIKey is ANWQPHFIZSPVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8-6-12(7-9(8)11)5-3-2-4-10/h8-9H,2-3,5-7,11H2,1H3.
What are the key properties of 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile?
4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylpyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 103577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).