4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

C14H19N3O — CID 113284475

IUPAC4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCC2CN)cc1
InChIInChI=1S/C14H19N3O/c15-10-12-3-5-14(6-4-12)18-9-8-17-7-1-2-13(17)11-16/h3-6,13H,1-2,7-9,11,16H2
InChIKeyXGSSVPIMEBNQBJ-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.36
Rot. Bonds5

About 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 113284475) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID113284475
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCC2CN)cc1
InChIInChI=1S/C14H19N3O/c15-10-12-3-5-14(6-4-12)18-9-8-17-7-1-2-13(17)11-16/h3-6,13H,1-2,7-9,11,16H2
InChIKeyXGSSVPIMEBNQBJ-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

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Related Compounds

4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
1-[1-[2-[4-(aminomethyl)phenoxy]ethyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885724
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95315374
[1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927215
[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]methanamine;hydrochloride
CID 119915967
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
[1-[2-[4-(aminomethyl)phenoxy]ethyl]azepan-2-yl]methanol
CID 116634275
3-[2-(aminomethyl)pyrrolidin-1-yl]propanenitrile
CID 73062219

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 113284475) is 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCCC2CN)cc1.
What is the InChIKey of 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is XGSSVPIMEBNQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-10-12-3-5-14(6-4-12)18-9-8-17-7-1-2-13(17)11-16/h3-6,13H,1-2,7-9,11,16H2.
What are the key properties of 4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]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-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 113284475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).