3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile

C17H17BrN2O — CID 60882737

IUPAC3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Br)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyRXRSUNPJKWHBFV-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.01
Rot. Bonds6

About 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile

3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 60882737) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID60882737
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Br)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyRXRSUNPJKWHBFV-UHFFFAOYSA-N
XLogP4.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882575
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonamide
CID 82916267
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
CID 82910903
(2S)-1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997120
4-[[2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882909
N-[[5-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 60882928
(1R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993677
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile (CID 60882737) is 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile is CCNCc1cc(Br)ccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is RXRSUNPJKWHBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3.
What are the key properties of 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60882737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).