2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile

C16H22N2O — CID 103921936

IUPAC2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCCC1(CNC(C)c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-3-16(8-9-16)12-18-13(2)14-4-6-15(7-5-14)19-11-10-17/h4-7,13,18H,3,8-9,11-12H2,1-2H3
InChIKeySLWYZJLJEJGTHO-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.43
Rot. Bonds7

About 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile

2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile (PubChem CID 103921936) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
PubChem CID103921936
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCCC1(CNC(C)c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-3-16(8-9-16)12-18-13(2)14-4-6-15(7-5-14)19-11-10-17/h4-7,13,18H,3,8-9,11-12H2,1-2H3
InChIKeySLWYZJLJEJGTHO-UHFFFAOYSA-N
XLogP3.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-[(1-cyclopropylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103922020
N-[(1-ethylcyclopropyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 103734794
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103883947
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[1-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81353637
2-[4-[1-[(5-methylpyrazin-2-yl)methylamino]ethyl]phenoxy]acetonitrile
CID 62847896
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile (CID 103921936) is 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile is CCC1(CNC(C)c2ccc(OCC#N)cc2)CC1.
What is the InChIKey of 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile?
The InChIKey is SLWYZJLJEJGTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-16(8-9-16)12-18-13(2)14-4-6-15(7-5-14)19-11-10-17/h4-7,13,18H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103921936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).