2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile

C17H19N3 — CID 107107110

IUPAC2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
SMILESCc1ccc(Nc2c(C)cccc2C#N)cc1N(C)C
InChIInChI=1S/C17H19N3/c1-12-8-9-15(10-16(12)20(3)4)19-17-13(2)6-5-7-14(17)11-18/h5-10,19H,1-4H3
InChIKeyWRSAZYOQTDNBOC-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.98
Rot. Bonds3

About 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile

2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile (PubChem CID 107107110) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
PubChem CID107107110
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
SMILESCc1ccc(Nc2c(C)cccc2C#N)cc1N(C)C
InChIInChI=1S/C17H19N3/c1-12-8-9-15(10-16(12)20(3)4)19-17-13(2)6-5-7-14(17)11-18/h5-10,19H,1-4H3
InChIKeyWRSAZYOQTDNBOC-UHFFFAOYSA-N
XLogP3.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile?
The IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile (CID 107107110) is 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile is Cc1ccc(Nc2c(C)cccc2C#N)cc1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile?
The InChIKey is WRSAZYOQTDNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-8-9-15(10-16(12)20(3)4)19-17-13(2)6-5-7-14(17)11-18/h5-10,19H,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile?
2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile is sourced from PubChem (CID 107107110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).