2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile

C17H19N3O — CID 81395331

IUPAC2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
SMILESCC(N[C@H](C)c1ccncc1)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H19N3O/c1-13(20-14(2)16-7-10-19-11-8-16)15-3-5-17(6-4-15)21-12-9-18/h3-8,10-11,13-14,20H,12H2,1-2H3/t13?,14-/m1/s1
InChIKeyIWBVVWBTRJCYLA-ARLHGKGLSA-N
MW281.36 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile

2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile (PubChem CID 81395331) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
PubChem CID81395331
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
SMILESCC(N[C@H](C)c1ccncc1)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H19N3O/c1-13(20-14(2)16-7-10-19-11-8-16)15-3-5-17(6-4-15)21-12-9-18/h3-8,10-11,13-14,20H,12H2,1-2H3/t13?,14-/m1/s1
InChIKeyIWBVVWBTRJCYLA-ARLHGKGLSA-N
XLogP3.40
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[4-[1-[[(1R)-1-pyridin-2-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81393551
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
CID 103271698
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[4-[1-(2-pyridin-3-ylethylamino)ethyl]phenoxy]acetonitrile
CID 60913069
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile (CID 81395331) is 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile is CC(N[C@H](C)c1ccncc1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile?
The InChIKey is IWBVVWBTRJCYLA-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13(20-14(2)16-7-10-19-11-8-16)15-3-5-17(6-4-15)21-12-9-18/h3-8,10-11,13-14,20H,12H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 81395331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).