2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile

C13H15N3O2 — CID 106184192

IUPAC2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNC2CNC(=O)C2)c1
InChIInChI=1S/C13H15N3O2/c14-4-5-18-12-3-1-2-10(6-12)8-15-11-7-13(17)16-9-11/h1-3,6,11,15H,5,7-9H2,(H,16,17)
InChIKeyJBURBOFRDDYORC-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.57
Rot. Bonds5

About 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 106184192) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID106184192
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNC2CNC(=O)C2)c1
InChIInChI=1S/C13H15N3O2/c14-4-5-18-12-3-1-2-10(6-12)8-15-11-7-13(17)16-9-11/h1-3,6,11,15H,5,7-9H2,(H,16,17)
InChIKeyJBURBOFRDDYORC-UHFFFAOYSA-N
XLogP0.57
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 103902231
2-[3-[[(3-methylcyclopentyl)amino]methyl]phenoxy]acetonitrile
CID 113243187
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
4-(1H-indol-5-ylmethylamino)pyrrolidin-2-one
CID 106182577
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
4-[(3,5-dimethylphenyl)methylamino]pyrrolidin-2-one
CID 106183258
4-[(4-fluoro-3-methylphenyl)methylamino]pyrrolidin-2-one
CID 106184275
3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 114155898

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile (CID 106184192) is 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNC2CNC(=O)C2)c1.
What is the InChIKey of 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is JBURBOFRDDYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-4-5-18-12-3-1-2-10(6-12)8-15-11-7-13(17)16-9-11/h1-3,6,11,15H,5,7-9H2,(H,16,17).
What are the key properties of 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106184192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).