4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile

C14H19N3O — CID 67132046

IUPAC4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(N)C2)cc1
InChIInChI=1S/C14H19N3O/c15-10-12-2-4-14(5-3-12)18-9-1-7-17-8-6-13(16)11-17/h2-5,13H,1,6-9,11,16H2
InChIKeyUTTUPZBKUKBSNJ-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.36
Rot. Bonds5

About 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile

4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile (PubChem CID 67132046) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
PubChem CID67132046
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(N)C2)cc1
InChIInChI=1S/C14H19N3O/c15-10-12-2-4-14(5-3-12)18-9-1-7-17-8-6-13(16)11-17/h2-5,13H,1,6-9,11,16H2
InChIKeyUTTUPZBKUKBSNJ-UHFFFAOYSA-N
XLogP1.36
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile (CID 67132046) is 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(N)C2)cc1.
What is the InChIKey of 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile?
The InChIKey is UTTUPZBKUKBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-10-12-2-4-14(5-3-12)18-9-1-7-17-8-6-13(16)11-17/h2-5,13H,1,6-9,11,16H2.
What are the key properties of 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile?
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 67132046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).