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

C16H15ClN2O — CID 43772613

IUPAC2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2cccc(OCC#N)c2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-12-5-6-16(15(17)9-12)19-11-13-3-2-4-14(10-13)20-8-7-18/h2-6,9-10,19H,8,11H2,1H3
InChIKeyJCXUISQOALFUDQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.16
Rot. Bonds5

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

2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43772613) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID43772613
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2cccc(OCC#N)c2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-12-5-6-16(15(17)9-12)19-11-13-3-2-4-14(10-13)20-8-7-18/h2-6,9-10,19H,8,11H2,1H3
InChIKeyJCXUISQOALFUDQ-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-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
CID 126126586
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-chloro-N-[(3-ethoxyphenyl)methyl]-4-fluoroaniline
CID 60873888

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (CID 43772613) is 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is Cc1ccc(NCc2cccc(OCC#N)c2)c(Cl)c1.
What is the InChIKey of 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is JCXUISQOALFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-12-5-6-16(15(17)9-12)19-11-13-3-2-4-14(10-13)20-8-7-18/h2-6,9-10,19H,8,11H2,1H3.
What are the key properties of 2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2-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-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43772613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).