2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile

C16H14BrClN2O — CID 104722812

IUPAC2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(Br)c(NCc2ccc(OCC#N)cc2)cc1Cl
InChIInChI=1S/C16H14BrClN2O/c1-11-8-14(17)16(9-15(11)18)20-10-12-2-4-13(5-3-12)21-7-6-19/h2-5,8-9,20H,7,10H2,1H3
InChIKeyIFIAKIARBBMQPZ-UHFFFAOYSA-N
MW365.66 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile

2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 104722812) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID104722812
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(Br)c(NCc2ccc(OCC#N)cc2)cc1Cl
InChIInChI=1S/C16H14BrClN2O/c1-11-8-14(17)16(9-15(11)18)20-10-12-2-4-13(5-3-12)21-7-6-19/h2-5,8-9,20H,7,10H2,1H3
InChIKeyIFIAKIARBBMQPZ-UHFFFAOYSA-N
XLogP4.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046
3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
CID 104723462
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
2-bromo-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylaniline
CID 104722481

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile (CID 104722812) is 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is Cc1cc(Br)c(NCc2ccc(OCC#N)cc2)cc1Cl.
What is the InChIKey of 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is IFIAKIARBBMQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-11-8-14(17)16(9-15(11)18)20-10-12-2-4-13(5-3-12)21-7-6-19/h2-5,8-9,20H,7,10H2,1H3.
What are the key properties of 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile?
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 365.66 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 104722812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).