2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile

C16H15BrN2O2 — CID 43231775

IUPAC2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCOc1ccc(CNc2ccc(OCC#N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O2/c1-20-16-7-2-12(10-15(16)17)11-19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyBADALUHIIKCMTE-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile

2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43231775) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
PubChem CID43231775
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCOc1ccc(CNc2ccc(OCC#N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O2/c1-20-16-7-2-12(10-15(16)17)11-19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyBADALUHIIKCMTE-UHFFFAOYSA-N
XLogP3.97
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154
N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825840
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile (CID 43231775) is 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile is COc1ccc(CNc2ccc(OCC#N)cc2)cc1Br.
What is the InChIKey of 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is BADALUHIIKCMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-16-7-2-12(10-15(16)17)11-19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10,19H,9,11H2,1H3.
What are the key properties of 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43231775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).