4-[methyl(pyrrolidin-3-yl)amino]butanenitrile

C9H17N3 — CID 63301779

IUPAC4-[methyl(pyrrolidin-3-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCNC1
InChIInChI=1S/C9H17N3/c1-12(7-3-2-5-10)9-4-6-11-8-9/h9,11H,2-4,6-8H2,1H3
InChIKeyBIDFUHAHORWGPO-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds4

About 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile

4-[methyl(pyrrolidin-3-yl)amino]butanenitrile (PubChem CID 63301779) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(pyrrolidin-3-yl)amino]butanenitrile
PubChem CID63301779
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-[methyl(pyrrolidin-3-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCNC1
InChIInChI=1S/C9H17N3/c1-12(7-3-2-5-10)9-4-6-11-8-9/h9,11H,2-4,6-8H2,1H3
InChIKeyBIDFUHAHORWGPO-UHFFFAOYSA-N
XLogP0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile (CID 63301779) is 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile is CN(CCCC#N)C1CCNC1.
What is the InChIKey of 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile?
The InChIKey is BIDFUHAHORWGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-12(7-3-2-5-10)9-4-6-11-8-9/h9,11H,2-4,6-8H2,1H3.
What are the key properties of 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile?
4-[methyl(pyrrolidin-3-yl)amino]butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyrrolidin-3-yl)amino]butanenitrile is sourced from PubChem (CID 63301779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).