4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile

C17H17BrN2O — CID 114479466

IUPAC4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCNCc1cc(Br)ccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H17BrN2O/c1-12-7-13(9-19)3-4-14(12)11-21-17-6-5-16(18)8-15(17)10-20-2/h3-8,20H,10-11H2,1-2H3
InChIKeyPNAFCCHPVPXSTI-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.93
Rot. Bonds5

About 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile

4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114479466) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
PubChem CID114479466
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCNCc1cc(Br)ccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H17BrN2O/c1-12-7-13(9-19)3-4-14(12)11-21-17-6-5-16(18)8-15(17)10-20-2/h3-8,20H,10-11H2,1-2H3
InChIKeyPNAFCCHPVPXSTI-UHFFFAOYSA-N
XLogP3.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile (CID 114479466) is 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile is CNCc1cc(Br)ccc1OCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is PNAFCCHPVPXSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12-7-13(9-19)3-4-14(12)11-21-17-6-5-16(18)8-15(17)10-20-2/h3-8,20H,10-11H2,1-2H3.
What are the key properties of 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).