2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile

C14H20BrN3O2 — CID 25199561

IUPAC2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(CNCCN(C)C)cc(Br)c1OCC#N
InChIInChI=1S/C14H20BrN3O2/c1-18(2)6-5-17-10-11-8-12(15)14(20-7-4-16)13(9-11)19-3/h8-9,17H,5-7,10H2,1-3H3
InChIKeyCCSORUOCATVIHI-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.01
Rot. Bonds8

About 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile

2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 25199561) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID25199561
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(CNCCN(C)C)cc(Br)c1OCC#N
InChIInChI=1S/C14H20BrN3O2/c1-18(2)6-5-17-10-11-8-12(15)14(20-7-4-16)13(9-11)19-3/h8-9,17H,5-7,10H2,1-3H3
InChIKeyCCSORUOCATVIHI-UHFFFAOYSA-N
XLogP2.01
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile (CID 25199561) is 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(CNCCN(C)C)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is CCSORUOCATVIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-18(2)6-5-17-10-11-8-12(15)14(20-7-4-16)13(9-11)19-3/h8-9,17H,5-7,10H2,1-3H3.
What are the key properties of 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 342.24 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 25199561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).