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

C15H20N2O3 — CID 104759732

IUPAC2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCOC1(CNCc2cccc(OCC#N)c2)CCOC1
InChIInChI=1S/C15H20N2O3/c1-18-15(5-7-19-12-15)11-17-10-13-3-2-4-14(9-13)20-8-6-16/h2-4,9,17H,5,7-8,10-12H2,1H3
InChIKeySUUUFKCOFHYPGT-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.48
Rot. Bonds7

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

2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 104759732) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID104759732
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCOC1(CNCc2cccc(OCC#N)c2)CCOC1
InChIInChI=1S/C15H20N2O3/c1-18-15(5-7-19-12-15)11-17-10-13-3-2-4-14(9-13)20-8-6-16/h2-4,9,17H,5,7-8,10-12H2,1H3
InChIKeySUUUFKCOFHYPGT-UHFFFAOYSA-N
XLogP1.48
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
1-[3-(methoxymethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704964
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705138
1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
CID 104705112
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
N-[(3-methoxyoxolan-3-yl)methyl]-1-[4-(2-methylpropyl)phenyl]methanamine
CID 104705116

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile (CID 104759732) is 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile is COC1(CNCc2cccc(OCC#N)c2)CCOC1.
What is the InChIKey of 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is SUUUFKCOFHYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-18-15(5-7-19-12-15)11-17-10-13-3-2-4-14(9-13)20-8-6-16/h2-4,9,17H,5,7-8,10-12H2,1H3.
What are the key properties of 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 276.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 104759732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).