ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile

C21H28N2 — CID 143684734

IUPACethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile
SMILESCC.CCCC(c1ccccc1C)N(C)c1cccc(C#N)c1
InChIInChI=1S/C19H22N2.C2H6/c1-4-8-19(18-12-6-5-9-15(18)2)21(3)17-11-7-10-16(13-17)14-20;1-2/h5-7,9-13,19H,4,8H2,1-3H3;1-2H3
InChIKeyIIQFZJRWJDOVBI-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.87
Rot. Bonds5

About ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile

ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile (PubChem CID 143684734) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile.

Molecular Properties

Compound Nameethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile
PubChem CID143684734
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Nameethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile
SMILESCC.CCCC(c1ccccc1C)N(C)c1cccc(C#N)c1
InChIInChI=1S/C19H22N2.C2H6/c1-4-8-19(18-12-6-5-9-15(18)2)21(3)17-11-7-10-16(13-17)14-20;1-2/h5-7,9-13,19H,4,8H2,1-3H3;1-2H3
InChIKeyIIQFZJRWJDOVBI-UHFFFAOYSA-N
XLogP5.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
CID 65013046
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
3-[[2-amino-1-(5-methylthiophen-2-yl)ethyl]-methylamino]benzonitrile
CID 62971993
3-[(2-amino-1-thiophen-2-ylethyl)-methylamino]benzonitrile
CID 62969727
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
2-(3-cyano-N-methylanilino)-N,N-diethylpropanamide
CID 62982606
ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene
CID 142187449
N-(3,5-dimethylphenyl)-N-methyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 62004079
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
butane;3-pentan-2-ylbenzonitrile
CID 142253626
N-ethyl-1-(2-methylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 61076579
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800

Frequently Asked Questions

What is the IUPAC name of ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile?
The IUPAC name of ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile (CID 143684734) is ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile.
What is the SMILES notation for ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile?
The canonical SMILES for ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile is CC.CCCC(c1ccccc1C)N(C)c1cccc(C#N)c1.
What is the InChIKey of ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile?
The InChIKey is IIQFZJRWJDOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.C2H6/c1-4-8-19(18-12-6-5-9-15(18)2)21(3)17-11-7-10-16(13-17)14-20;1-2/h5-7,9-13,19H,4,8H2,1-3H3;1-2H3.
What are the key properties of ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile?
ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile has a molecular weight of 308.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile is sourced from PubChem (CID 143684734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).