2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile

C17H18N2O2 — CID 60874118

IUPAC2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
SMILESCOc1cccc(CNCc2cccc(OCC#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-2-4-14(10-16)12-19-13-15-5-3-7-17(11-15)21-9-8-18/h2-7,10-11,19H,9,12-13H2,1H3
InChIKeySJLCRBADEMANLP-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.89
Rot. Bonds7

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

2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 60874118) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID60874118
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
SMILESCOc1cccc(CNCc2cccc(OCC#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-2-4-14(10-16)12-19-13-15-5-3-7-17(11-15)21-9-8-18/h2-7,10-11,19H,9,12-13H2,1H3
InChIKeySJLCRBADEMANLP-UHFFFAOYSA-N
XLogP2.89
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenoxy)acetonitrile
CID 11041031
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
CID 43770866
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
CID 61286262
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023
2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
CID 114183107
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084
N-[(3,5-dimethylphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54940038
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile (CID 60874118) is 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile is COc1cccc(CNCc2cccc(OCC#N)c2)c1.
What is the InChIKey of 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is SJLCRBADEMANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-16-6-2-4-14(10-16)12-19-13-15-5-3-7-17(11-15)21-9-8-18/h2-7,10-11,19H,9,12-13H2,1H3.
What are the key properties of 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60874118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).