2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile

C17H17BrN2O — CID 107571945

IUPAC2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(NCc2ccccc2OCC#N)cc(C)c1Br
InChIInChI=1S/C17H17BrN2O/c1-12-9-15(10-13(2)17(12)18)20-11-14-5-3-4-6-16(14)21-8-7-19/h3-6,9-10,20H,8,11H2,1-2H3
InChIKeyXEZDZVMSVFNWKG-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.58
Rot. Bonds5

About 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile

2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile (PubChem CID 107571945) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
PubChem CID107571945
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(NCc2ccccc2OCC#N)cc(C)c1Br
InChIInChI=1S/C17H17BrN2O/c1-12-9-15(10-13(2)17(12)18)20-11-14-5-3-4-6-16(14)21-8-7-19/h3-6,9-10,20H,8,11H2,1-2H3
InChIKeyXEZDZVMSVFNWKG-UHFFFAOYSA-N
XLogP4.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 107629996
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43758083
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile (CID 107571945) is 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile is Cc1cc(NCc2ccccc2OCC#N)cc(C)c1Br.
What is the InChIKey of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is XEZDZVMSVFNWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12-9-15(10-13(2)17(12)18)20-11-14-5-3-4-6-16(14)21-8-7-19/h3-6,9-10,20H,8,11H2,1-2H3.
What are the key properties of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile?
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107571945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).