3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile

C24H23N3O — CID 52935661

IUPAC3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1
InChIInChI=1S/C24H23N3O/c25-16-18-6-4-10-22(14-18)28-24-15-20(19-7-2-1-3-8-19)11-12-23(24)27-17-21-9-5-13-26-21/h1-4,6-8,10-12,14-15,21,26-27H,5,9,13,17H2/t21-/m0/s1
InChIKeyYBYUBXWNGAWPCG-NRFANRHFSA-N
MW369.47 g/mol
LogP5.18
Rot. Bonds6

About 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile

3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile (PubChem CID 52935661) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile
PubChem CID52935661
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1
InChIInChI=1S/C24H23N3O/c25-16-18-6-4-10-22(14-18)28-24-15-20(19-7-2-1-3-8-19)11-12-23(24)27-17-21-9-5-13-26-21/h1-4,6-8,10-12,14-15,21,26-27H,5,9,13,17H2/t21-/m0/s1
InChIKeyYBYUBXWNGAWPCG-NRFANRHFSA-N
XLogP5.18
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate
CID 52935878
2-phenoxy-N-(piperidin-2-ylmethyl)aniline
CID 106632819
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
tert-butyl (2S)-2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
CID 58496530
tert-butyl 2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
CID 66984926
(2S)-2-[2-(3-phenylphenoxy)ethyl]piperidine
CID 59752871
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
(2S)-2-[2-(4-phenylphenoxy)ethyl]piperidine
CID 28749943
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
3-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 75062155

Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile?
The IUPAC name of 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile (CID 52935661) is 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile.
What is the SMILES notation for 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile?
The canonical SMILES for 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile is N#Cc1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1.
What is the InChIKey of 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile?
The InChIKey is YBYUBXWNGAWPCG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O/c25-16-18-6-4-10-22(14-18)28-24-15-20(19-7-2-1-3-8-19)11-12-23(24)27-17-21-9-5-13-26-21/h1-4,6-8,10-12,14-15,21,26-27H,5,9,13,17H2/t21-/m0/s1.
What are the key properties of 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile?
3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile is sourced from PubChem (CID 52935661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).