2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile

C17H18N2O — CID 43786086

IUPAC2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
SMILESCc1ccc(CNc2cccc(OCC#N)c2)cc1C
InChIInChI=1S/C17H18N2O/c1-13-6-7-15(10-14(13)2)12-19-16-4-3-5-17(11-16)20-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3
InChIKeyXTOYXDJEQCFRIQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.82
Rot. Bonds5

About 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile

2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43786086) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
PubChem CID43786086
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
SMILESCc1ccc(CNc2cccc(OCC#N)c2)cc1C
InChIInChI=1S/C17H18N2O/c1-13-6-7-15(10-14(13)2)12-19-16-4-3-5-17(11-16)20-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3
InChIKeyXTOYXDJEQCFRIQ-UHFFFAOYSA-N
XLogP3.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(5-methylfuran-2-yl)methylamino]phenoxy]acetonitrile
CID 43721153
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
3-ethoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 60935106

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile (CID 43786086) is 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile is Cc1ccc(CNc2cccc(OCC#N)c2)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is XTOYXDJEQCFRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-6-7-15(10-14(13)2)12-19-16-4-3-5-17(11-16)20-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3.
What are the key properties of 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43786086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).