5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile

C18H20N2O — CID 107931272

IUPAC5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile
SMILESCc1ccc(OCC(C)Nc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C18H20N2O/c1-13-4-7-17(8-5-13)21-12-15(3)20-18-9-6-14(2)10-16(18)11-19/h4-10,15,20H,12H2,1-3H3
InChIKeyOPZFSJPSCFMUPY-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.05
Rot. Bonds5

About 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile

5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile (PubChem CID 107931272) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile
PubChem CID107931272
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile
SMILESCc1ccc(OCC(C)Nc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C18H20N2O/c1-13-4-7-17(8-5-13)21-12-15(3)20-18-9-6-14(2)10-16(18)11-19/h4-10,15,20H,12H2,1-3H3
InChIKeyOPZFSJPSCFMUPY-UHFFFAOYSA-N
XLogP4.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
6-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]pyrimidine-4-carbonitrile
CID 107551984
5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
5-methyl-2-(4-propan-2-yloxyanilino)benzonitrile
CID 107926997
2-[4-(2-aminoethoxy)anilino]-5-methylbenzonitrile
CID 107931679
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile?
The IUPAC name of 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile (CID 107931272) is 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile?
The canonical SMILES for 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile is Cc1ccc(OCC(C)Nc2ccc(C)cc2C#N)cc1.
What is the InChIKey of 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile?
The InChIKey is OPZFSJPSCFMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-4-7-17(8-5-13)21-12-15(3)20-18-9-6-14(2)10-16(18)11-19/h4-10,15,20H,12H2,1-3H3.
What are the key properties of 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile?
5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 107931272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).