2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile

C16H15ClN2O2 — CID 43758083

IUPAC2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
SMILESCOc1ccc(NCc2ccccc2OCC#N)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-16-7-6-13(10-14(16)17)19-11-12-4-2-3-5-15(12)21-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyNGYHSGIHDCQLPY-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile

2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile (PubChem CID 43758083) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
PubChem CID43758083
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
SMILESCOc1ccc(NCc2ccccc2OCC#N)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-16-7-6-13(10-14(16)17)19-11-12-4-2-3-5-15(12)21-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyNGYHSGIHDCQLPY-UHFFFAOYSA-N
XLogP3.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-chloro-4-[(2-methoxyphenyl)methylamino]phenol
CID 107678386
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile (CID 43758083) is 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile is COc1ccc(NCc2ccccc2OCC#N)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile?
The InChIKey is NGYHSGIHDCQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-16-7-6-13(10-14(16)17)19-11-12-4-2-3-5-15(12)21-9-8-18/h2-7,10,19H,9,11H2,1H3.
What are the key properties of 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile?
2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43758083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).