3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile

C22H21N3O — CID 51952383

IUPAC3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1
InChIInChI=1S/C22H21N3O/c1-17(21-8-4-10-24-15-21)25-14-19-6-3-9-22(12-19)26-16-20-7-2-5-18(11-20)13-23/h2-12,15,17,25H,14,16H2,1H3/t17-/m0/s1
InChIKeyJSOBUXGOIXMXKQ-KRWDZBQOSA-N
MW343.43 g/mol
LogP4.38
Rot. Bonds7

About 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile

3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 51952383) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID51952383
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1
InChIInChI=1S/C22H21N3O/c1-17(21-8-4-10-24-15-21)25-14-19-6-3-9-22(12-19)26-16-20-7-2-5-18(11-20)13-23/h2-12,15,17,25H,14,16H2,1H3/t17-/m0/s1
InChIKeyJSOBUXGOIXMXKQ-KRWDZBQOSA-N
XLogP4.38
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
CID 94152394
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[[[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95276770
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
(1R)-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51993062
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
N-[(4-propoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 43181726

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile (CID 51952383) is 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile is C[C@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1.
What is the InChIKey of 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is JSOBUXGOIXMXKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O/c1-17(21-8-4-10-24-15-21)25-14-19-6-3-9-22(12-19)26-16-20-7-2-5-18(11-20)13-23/h2-12,15,17,25H,14,16H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 51952383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).