4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile

C14H19N3 — CID 83927429

IUPAC4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C(CCN)N2CCCC2)cc1
InChIInChI=1S/C14H19N3/c15-8-7-14(17-9-1-2-10-17)13-5-3-12(11-16)4-6-13/h3-6,14H,1-2,7-10,15H2
InChIKeyFEZXJDGYYNFMCB-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.04
Rot. Bonds4

About 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile

4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile (PubChem CID 83927429) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile
PubChem CID83927429
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C(CCN)N2CCCC2)cc1
InChIInChI=1S/C14H19N3/c15-8-7-14(17-9-1-2-10-17)13-5-3-12(11-16)4-6-13/h3-6,14H,1-2,7-10,15H2
InChIKeyFEZXJDGYYNFMCB-UHFFFAOYSA-N
XLogP2.04
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-amine
CID 82023207
3-(4-methylsulfonylphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 83926312
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
4-(4-ethylphenyl)-4-pyrrolidin-1-ylbutan-1-amine
CID 112501186
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
CID 9079311
(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethanamine
CID 97182150
2-(azepan-1-yl)-2-(4-fluorophenyl)ethanamine
CID 6484142
4-(2-amino-1-piperidin-1-ylethyl)phenol
CID 16796139
3-(4-cyanophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 134024332
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethanamine
CID 97182151

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile?
The IUPAC name of 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile (CID 83927429) is 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile.
What is the SMILES notation for 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile?
The canonical SMILES for 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile is N#Cc1ccc(C(CCN)N2CCCC2)cc1.
What is the InChIKey of 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile?
The InChIKey is FEZXJDGYYNFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-8-7-14(17-9-1-2-10-17)13-5-3-12(11-16)4-6-13/h3-6,14H,1-2,7-10,15H2.
What are the key properties of 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile?
4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile is sourced from PubChem (CID 83927429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).