5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile

C18H21N3 — CID 107926867

IUPAC5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCc1ccc(NCCCN(C)c2ccccc2)c(C#N)c1
InChIInChI=1S/C18H21N3/c1-15-9-10-18(16(13-15)14-19)20-11-6-12-21(2)17-7-4-3-5-8-17/h3-5,7-10,13,20H,6,11-12H2,1-2H3
InChIKeyPGHPQZBKMRKYHW-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.81
Rot. Bonds6

About 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile

5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile (PubChem CID 107926867) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
PubChem CID107926867
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCc1ccc(NCCCN(C)c2ccccc2)c(C#N)c1
InChIInChI=1S/C18H21N3/c1-15-9-10-18(16(13-15)14-19)20-11-6-12-21(2)17-7-4-3-5-8-17/h3-5,7-10,13,20H,6,11-12H2,1-2H3
InChIKeyPGHPQZBKMRKYHW-UHFFFAOYSA-N
XLogP3.81
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
2-chloro-6-[3-(N-methylanilino)propylamino]pyridine-4-carbonitrile
CID 83077592
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-[[2-(dimethylamino)-2-methylpropyl]amino]-5-methylbenzonitrile
CID 107927307
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
5-methyl-3-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
CID 115980597
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile?
The IUPAC name of 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile (CID 107926867) is 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile?
The canonical SMILES for 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile is Cc1ccc(NCCCN(C)c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile?
The InChIKey is PGHPQZBKMRKYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-15-9-10-18(16(13-15)14-19)20-11-6-12-21(2)17-7-4-3-5-8-17/h3-5,7-10,13,20H,6,11-12H2,1-2H3.
What are the key properties of 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile?
5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile is sourced from PubChem (CID 107926867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).