2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile

C16H15BrN2O — CID 107629996

IUPAC2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1c(Br)cccc1NCc1ccccc1OCC#N
InChIInChI=1S/C16H15BrN2O/c1-12-14(17)6-4-7-15(12)19-11-13-5-2-3-8-16(13)20-10-9-18/h2-8,19H,10-11H2,1H3
InChIKeyXEXZBQMIEIRXOY-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.27
Rot. Bonds5

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

2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 107629996) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID107629996
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1c(Br)cccc1NCc1ccccc1OCC#N
InChIInChI=1S/C16H15BrN2O/c1-12-14(17)6-4-7-15(12)19-11-13-5-2-3-8-16(13)20-10-9-18/h2-8,19H,10-11H2,1H3
InChIKeyXEXZBQMIEIRXOY-UHFFFAOYSA-N
XLogP4.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
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-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
N-[(2-aminophenyl)methyl]-3-bromo-2-methylaniline
CID 107630212
2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile
CID 60931750
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile (CID 107629996) is 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile is Cc1c(Br)cccc1NCc1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is XEXZBQMIEIRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-12-14(17)6-4-7-15(12)19-11-13-5-2-3-8-16(13)20-10-9-18/h2-8,19H,10-11H2,1H3.
What are the key properties of 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107629996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).