4-[1-(3-methylphenyl)ethylamino]benzonitrile

C16H16N2 — CID 43763775

IUPAC4-[1-(3-methylphenyl)ethylamino]benzonitrile
SMILESCc1cccc(C(C)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H16N2/c1-12-4-3-5-15(10-12)13(2)18-16-8-6-14(11-17)7-9-16/h3-10,13,18H,1-2H3
InChIKeyUHMWEQPBXGYHEG-UHFFFAOYSA-N
MW236.32 g/mol
LogP4.04
Rot. Bonds3

About 4-[1-(3-methylphenyl)ethylamino]benzonitrile

4-[1-(3-methylphenyl)ethylamino]benzonitrile (PubChem CID 43763775) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)ethylamino]benzonitrile
PubChem CID43763775
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name4-[1-(3-methylphenyl)ethylamino]benzonitrile
SMILESCc1cccc(C(C)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H16N2/c1-12-4-3-5-15(10-12)13(2)18-16-8-6-14(11-17)7-9-16/h3-10,13,18H,1-2H3
InChIKeyUHMWEQPBXGYHEG-UHFFFAOYSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
CID 43201433
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-N,3-N,4-trimethyl-1-N-[1-(3-methylphenyl)ethyl]benzene-1,3-diamine
CID 115376862

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-[1-(3-methylphenyl)ethylamino]benzonitrile (CID 43763775) is 4-[1-(3-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-[1-(3-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-[1-(3-methylphenyl)ethylamino]benzonitrile is Cc1cccc(C(C)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[1-(3-methylphenyl)ethylamino]benzonitrile?
The InChIKey is UHMWEQPBXGYHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-12-4-3-5-15(10-12)13(2)18-16-8-6-14(11-17)7-9-16/h3-10,13,18H,1-2H3.
What are the key properties of 4-[1-(3-methylphenyl)ethylamino]benzonitrile?
4-[1-(3-methylphenyl)ethylamino]benzonitrile has a molecular weight of 236.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43763775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).