3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile

C21H22N4O — CID 94152394

IUPAC3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](Cn1ccnc1)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C21H22N4O/c1-17(14-25-9-8-23-16-25)24-13-19-5-3-7-21(11-19)26-15-20-6-2-4-18(10-20)12-22/h2-11,16-17,24H,13-15H2,1H3/t17-/m1/s1
InChIKeyQCZHCBPCMQOWCB-QGZVFWFLSA-N
MW346.43 g/mol
LogP3.51
Rot. Bonds8

About 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile

3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 94152394) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID94152394
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](Cn1ccnc1)NCc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C21H22N4O/c1-17(14-25-9-8-23-16-25)24-13-19-5-3-7-21(11-19)26-15-20-6-2-4-18(10-20)12-22/h2-11,16-17,24H,13-15H2,1H3/t17-/m1/s1
InChIKeyQCZHCBPCMQOWCB-QGZVFWFLSA-N
XLogP3.51
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43791920
1-imidazol-1-yl-N-[(3-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 61212248
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 43435005
3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
CID 51952383
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43435560
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile (CID 94152394) is 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile is C[C@H](Cn1ccnc1)NCc1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is QCZHCBPCMQOWCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O/c1-17(14-25-9-8-23-16-25)24-13-19-5-3-7-21(11-19)26-15-20-6-2-4-18(10-20)12-22/h2-11,16-17,24H,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 94152394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).