2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile

C17H18N2O2 — CID 43761084

IUPAC2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
SMILESCOc1ccc(C)cc1NCc1cccc(OCC#N)c1
InChIInChI=1S/C17H18N2O2/c1-13-6-7-17(20-2)16(10-13)19-12-14-4-3-5-15(11-14)21-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3
InChIKeyVABGQSAUFPOJLN-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile

2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43761084) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID43761084
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
SMILESCOc1ccc(C)cc1NCc1cccc(OCC#N)c1
InChIInChI=1S/C17H18N2O2/c1-13-6-7-17(20-2)16(10-13)19-12-14-4-3-5-15(11-14)21-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3
InChIKeyVABGQSAUFPOJLN-UHFFFAOYSA-N
XLogP3.52
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
CID 126126586
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
2,5-dimethoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54796992
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile (CID 43761084) is 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile is COc1ccc(C)cc1NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is VABGQSAUFPOJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-6-7-17(20-2)16(10-13)19-12-14-4-3-5-15(11-14)21-9-8-18/h3-7,10-11,19H,9,12H2,1-2H3.
What are the key properties of 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43761084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).