4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile

C18H21N3 — CID 75385412

IUPAC4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)c(CN(C)C)c1
InChIInChI=1S/C18H21N3/c1-14-4-9-18(17(10-14)13-21(2)3)20-12-16-7-5-15(11-19)6-8-16/h4-10,20H,12-13H2,1-3H3
InChIKeyBLDDVQMXEMRXLD-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.54
Rot. Bonds5

About 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile

4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile (PubChem CID 75385412) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile
PubChem CID75385412
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)c(CN(C)C)c1
InChIInChI=1S/C18H21N3/c1-14-4-9-18(17(10-14)13-21(2)3)20-12-16-7-5-15(11-19)6-8-16/h4-10,20H,12-13H2,1-3H3
InChIKeyBLDDVQMXEMRXLD-UHFFFAOYSA-N
XLogP3.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile (CID 75385412) is 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile is Cc1ccc(NCc2ccc(C#N)cc2)c(CN(C)C)c1.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile?
The InChIKey is BLDDVQMXEMRXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-14-4-9-18(17(10-14)13-21(2)3)20-12-16-7-5-15(11-19)6-8-16/h4-10,20H,12-13H2,1-3H3.
What are the key properties of 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile?
4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]-4-methylanilino]methyl]benzonitrile is sourced from PubChem (CID 75385412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).