5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile

C16H16N2 — CID 112751669

IUPAC5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile
SMILESCCc1cc(-c2ccc(C)c(C#N)c2)ccc1N
InChIInChI=1S/C16H16N2/c1-3-12-8-14(6-7-16(12)18)13-5-4-11(2)15(9-13)10-17/h4-9H,3,18H2,1-2H3
InChIKeyPOFCXAHXTVKJHC-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.68
Rot. Bonds2

About 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile

5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile (PubChem CID 112751669) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile
PubChem CID112751669
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile
SMILESCCc1cc(-c2ccc(C)c(C#N)c2)ccc1N
InChIInChI=1S/C16H16N2/c1-3-12-8-14(6-7-16(12)18)13-5-4-11(2)15(9-13)10-17/h4-9H,3,18H2,1-2H3
InChIKeyPOFCXAHXTVKJHC-UHFFFAOYSA-N
XLogP3.68
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
4-(3,4-dimethylphenyl)-2-ethylaniline
CID 81287148
5-(3,4-dimethylphenyl)-2-methylbenzonitrile
CID 138665963
4-(3,5-difluorophenyl)-2-ethylaniline
CID 81287141
2-ethyl-4-(2-methylnaphthalen-1-yl)aniline
CID 81432895
2-amino-4,5-diethylbenzonitrile
CID 91354331
4-(4-chloro-2-methylphenyl)-2-ethylaniline
CID 172652422
2-ethyl-4-(3-fluoro-2-methylphenyl)aniline
CID 113324468
2-ethyl-4-(5-methylthiophen-2-yl)aniline
CID 67522435
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
2-ethyl-1-methyl-4-(4-methylphenyl)benzene
CID 59090118
4-(3,4-dimethylphenyl)-2-ethyl-1-methylbenzene
CID 123136977

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile?
The IUPAC name of 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile (CID 112751669) is 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile is CCc1cc(-c2ccc(C)c(C#N)c2)ccc1N.
What is the InChIKey of 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile?
The InChIKey is POFCXAHXTVKJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-3-12-8-14(6-7-16(12)18)13-5-4-11(2)15(9-13)10-17/h4-9H,3,18H2,1-2H3.
What are the key properties of 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile?
5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile is sourced from PubChem (CID 112751669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).