2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile

C16H21N3O2 — CID 115625474

IUPAC2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC(NCc1cccc(OCC#N)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O2/c1-13(16(20)19-8-2-3-9-19)18-12-14-5-4-6-15(11-14)21-10-7-17/h4-6,11,13,18H,2-3,8-10,12H2,1H3
InChIKeyNITMPQQRUMNZQV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.69
Rot. Bonds6

About 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 115625474) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID115625474
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC(NCc1cccc(OCC#N)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O2/c1-13(16(20)19-8-2-3-9-19)18-12-14-5-4-6-15(11-14)21-10-7-17/h4-6,11,13,18H,2-3,8-10,12H2,1H3
InChIKeyNITMPQQRUMNZQV-UHFFFAOYSA-N
XLogP1.69
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile 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

2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115588889
4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136788
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
1-methyl-4-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103203111
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile (CID 115625474) is 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile is CC(NCc1cccc(OCC#N)c1)C(=O)N1CCCC1.
What is the InChIKey of 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is NITMPQQRUMNZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(16(20)19-8-2-3-9-19)18-12-14-5-4-6-15(11-14)21-10-7-17/h4-6,11,13,18H,2-3,8-10,12H2,1H3.
What are the key properties of 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 115625474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).