2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile

C16H14Br2N2O — CID 43786400

IUPAC2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc(CC#N)cc1
InChIInChI=1S/C16H14Br2N2O/c1-21-16-12(8-13(17)9-15(16)18)10-20-14-4-2-11(3-5-14)6-7-19/h2-5,8-9,20H,6,10H2,1H3
InChIKeyZXPCQULWUVGJRB-UHFFFAOYSA-N
MW410.11 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile

2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile (PubChem CID 43786400) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
PubChem CID43786400
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc(CC#N)cc1
InChIInChI=1S/C16H14Br2N2O/c1-21-16-12(8-13(17)9-15(16)18)10-20-14-4-2-11(3-5-14)6-7-19/h2-5,8-9,20H,6,10H2,1H3
InChIKeyZXPCQULWUVGJRB-UHFFFAOYSA-N
XLogP4.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764382
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43780525
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788545
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile (CID 43786400) is 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile is COc1c(Br)cc(Br)cc1CNc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile?
The InChIKey is ZXPCQULWUVGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c1-21-16-12(8-13(17)9-15(16)18)10-20-14-4-2-11(3-5-14)6-7-19/h2-5,8-9,20H,6,10H2,1H3.
What are the key properties of 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile?
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile has a molecular weight of 410.11 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 43786400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).