2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile

C15H20N2O3 — CID 81130666

IUPAC2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C15H20N2O3/c16-6-9-20-14-3-1-2-13(10-14)11-17-12-15(18)4-7-19-8-5-15/h1-3,10,17-18H,4-5,7-9,11-12H2
InChIKeyGQUJQGPHBYBTJQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.22
Rot. Bonds6

About 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile

2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 81130666) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID81130666
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C15H20N2O3/c16-6-9-20-14-3-1-2-13(10-14)11-17-12-15(18)4-7-19-8-5-15/h1-3,10,17-18H,4-5,7-9,11-12H2
InChIKeyGQUJQGPHBYBTJQ-UHFFFAOYSA-N
XLogP1.22
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 119115069
2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 104759732
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 103645114
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile (CID 81130666) is 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNCC2(O)CCOCC2)c1.
What is the InChIKey of 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is GQUJQGPHBYBTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-6-9-20-14-3-1-2-13(10-14)11-17-12-15(18)4-7-19-8-5-15/h1-3,10,17-18H,4-5,7-9,11-12H2.
What are the key properties of 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 276.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81130666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).