2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile

C16H17N3O — CID 81407639

IUPAC2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1cccnc1
InChIInChI=1S/C16H17N3O/c1-13(14-6-4-9-18-11-14)19-12-15-5-2-3-7-16(15)20-10-8-17/h2-7,9,11,13,19H,10,12H2,1H3/t13-/m0/s1
InChIKeyGZQGTZSCSBHSJV-ZDUSSCGKSA-N
MW267.33 g/mol
LogP2.83
Rot. Bonds6

About 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile

2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81407639) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81407639
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1cccnc1
InChIInChI=1S/C16H17N3O/c1-13(14-6-4-9-18-11-14)19-12-15-5-2-3-7-16(15)20-10-8-17/h2-7,9,11,13,19H,10,12H2,1H3/t13-/m0/s1
InChIKeyGZQGTZSCSBHSJV-ZDUSSCGKSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655941
2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81347276
2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362252
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
2-[2-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 79231338
2-methoxy-6-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28655237
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
1-pyridin-4-yl-N-[(2-pyridin-3-yloxyphenyl)methyl]ethanamine
CID 86787310
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile (CID 81407639) is 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile is C[C@H](NCc1ccccc1OCC#N)c1cccnc1.
What is the InChIKey of 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is GZQGTZSCSBHSJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-13(14-6-4-9-18-11-14)19-12-15-5-2-3-7-16(15)20-10-8-17/h2-7,9,11,13,19H,10,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile?
2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).