2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile

C16H23N3O — CID 43764758

IUPAC2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCCN1CCCC1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C16H23N3O/c1-2-19-9-4-6-15(19)13-18-12-14-5-3-7-16(11-14)20-10-8-17/h3,5,7,11,15,18H,2,4,6,9-10,12-13H2,1H3
InChIKeySTCUQEVFVCXSIJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.16
Rot. Bonds7

About 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile

2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 43764758) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID43764758
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCCN1CCCC1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C16H23N3O/c1-2-19-9-4-6-15(19)13-18-12-14-5-3-7-16(11-14)20-10-8-17/h3,5,7,11,15,18H,2,4,6,9-10,12-13H2,1H3
InChIKeySTCUQEVFVCXSIJ-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106024147
2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 43221033
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-propoxyphenyl)methyl]methanamine
CID 29241340
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51986497
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628103
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628113
1-(1-ethylpyrrolidin-2-yl)-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 17213818
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227158
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile (CID 43764758) is 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile is CCN1CCCC1CNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is STCUQEVFVCXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-19-9-4-6-15(19)13-18-12-14-5-3-7-16(11-14)20-10-8-17/h3,5,7,11,15,18H,2,4,6,9-10,12-13H2,1H3.
What are the key properties of 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43764758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).