3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile

C17H18N4 — CID 71442877

IUPAC3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
SMILESCc1cccc(/N=N/c2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C17H18N4/c1-14-5-3-6-16(13-14)20-19-15-7-9-17(10-8-15)21(2)12-4-11-18/h3,5-10,13H,4,12H2,1-2H3/b20-19+
InChIKeyZFGZDLVEXQQFKG-FMQUCBEESA-N
MW278.36 g/mol
LogP4.76
Rot. Bonds5

About 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile

3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile (PubChem CID 71442877) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
PubChem CID71442877
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
SMILESCc1cccc(/N=N/c2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C17H18N4/c1-14-5-3-6-16(13-14)20-19-15-7-9-17(10-8-15)21(2)12-4-11-18/h3,5-10,13H,4,12H2,1-2H3/b20-19+
InChIKeyZFGZDLVEXQQFKG-FMQUCBEESA-N
XLogP4.76
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile (CID 71442877) is 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile is Cc1cccc(/N=N/c2ccc(N(C)CCC#N)cc2)c1.
What is the InChIKey of 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile?
The InChIKey is ZFGZDLVEXQQFKG-FMQUCBEESA-N. The full InChI is InChI=1S/C17H18N4/c1-14-5-3-6-16(13-14)20-19-15-7-9-17(10-8-15)21(2)12-4-11-18/h3,5-10,13H,4,12H2,1-2H3/b20-19+.
What are the key properties of 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile?
3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile has a molecular weight of 278.36 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile is sourced from PubChem (CID 71442877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).