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

C16H15ClN2O — CID 43757359

IUPAC2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2ccccc2OCC#N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-12-6-7-14(10-15(12)17)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyFZJCQNSGRHKGGP-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.16
Rot. Bonds5

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

2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43757359) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID43757359
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2ccccc2OCC#N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-12-6-7-14(10-15(12)17)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyFZJCQNSGRHKGGP-UHFFFAOYSA-N
XLogP4.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43758083
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-chloro-4-[(2-ethoxyphenyl)methylamino]phenol
CID 107678736
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (CID 43757359) is 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is Cc1ccc(NCc2ccccc2OCC#N)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is FZJCQNSGRHKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-12-6-7-14(10-15(12)17)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3.
What are the key properties of 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43757359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).