3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile

C16H17N3O — CID 124615747

IUPAC3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile
SMILESC[C@H](NCCOc1cccc(C#N)c1)c1ccccn1
InChIInChI=1S/C16H17N3O/c1-13(16-7-2-3-8-19-16)18-9-10-20-15-6-4-5-14(11-15)12-17/h2-8,11,13,18H,9-10H2,1H3/t13-/m0/s1
InChIKeyGPYDFCSNWXAPHF-ZDUSSCGKSA-N
MW267.33 g/mol
LogP2.68
Rot. Bonds6

About 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile

3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile (PubChem CID 124615747) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile
PubChem CID124615747
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile
SMILESC[C@H](NCCOc1cccc(C#N)c1)c1ccccn1
InChIInChI=1S/C16H17N3O/c1-13(16-7-2-3-8-19-16)18-9-10-20-15-6-4-5-14(11-15)12-17/h2-8,11,13,18H,9-10H2,1H3/t13-/m0/s1
InChIKeyGPYDFCSNWXAPHF-ZDUSSCGKSA-N
XLogP2.68
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-1-pyridin-2-ylethanamine
CID 60694300
3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile
CID 75521460
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
3-[1-(1-pyridin-2-ylethylamino)ethyl]benzonitrile
CID 43767322
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
(1R)-1-pyridin-2-yl-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 81407500
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
(1S)-N-[2-(2-methylpropoxy)ethyl]-1-pyridin-2-ylethanamine
CID 106452331
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile (CID 124615747) is 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile is C[C@H](NCCOc1cccc(C#N)c1)c1ccccn1.
What is the InChIKey of 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile?
The InChIKey is GPYDFCSNWXAPHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-13(16-7-2-3-8-19-16)18-9-10-20-15-6-4-5-14(11-15)12-17/h2-8,11,13,18H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile?
3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile is sourced from PubChem (CID 124615747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).