3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile

C22H27N5O — CID 146817198

IUPAC3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCNCc1cc(CN(C)C)cc(CN(C)C)c1Oc1cccc(C#N)c1C#N
InChIInChI=1S/C22H27N5O/c1-25-13-18-9-16(14-26(2)3)10-19(15-27(4)5)22(18)28-21-8-6-7-17(11-23)20(21)12-24/h6-10,25H,13-15H2,1-5H3
InChIKeySBIGGNAVPMFBED-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.06
Rot. Bonds8

About 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile

3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 146817198) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID146817198
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCNCc1cc(CN(C)C)cc(CN(C)C)c1Oc1cccc(C#N)c1C#N
InChIInChI=1S/C22H27N5O/c1-25-13-18-9-16(14-26(2)3)10-19(15-27(4)5)22(18)28-21-8-6-7-17(11-23)20(21)12-24/h6-10,25H,13-15H2,1-5H3
InChIKeySBIGGNAVPMFBED-UHFFFAOYSA-N
XLogP3.06
TPSA75.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile (CID 146817198) is 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile is CNCc1cc(CN(C)C)cc(CN(C)C)c1Oc1cccc(C#N)c1C#N.
What is the InChIKey of 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is SBIGGNAVPMFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-25-13-18-9-16(14-26(2)3)10-19(15-27(4)5)22(18)28-21-8-6-7-17(11-23)20(21)12-24/h6-10,25H,13-15H2,1-5H3.
What are the key properties of 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile?
3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(dimethylamino)methyl]-6-(methylaminomethyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 146817198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).