4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile

C22H26N2 — CID 18333844

IUPAC4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile
SMILESC=Cc1cc(CN(C)Cc2ccc(C(C)(C)C)cc2)ccc1C#N
InChIInChI=1S/C22H26N2/c1-6-19-13-18(7-10-20(19)14-23)16-24(5)15-17-8-11-21(12-9-17)22(2,3)4/h6-13H,1,15-16H2,2-5H3
InChIKeyLYQVFFRLJGHYPF-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.13
Rot. Bonds5

About 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile

4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile (PubChem CID 18333844) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile
PubChem CID18333844
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile
SMILESC=Cc1cc(CN(C)Cc2ccc(C(C)(C)C)cc2)ccc1C#N
InChIInChI=1S/C22H26N2/c1-6-19-13-18(7-10-20(19)14-23)16-24(5)15-17-8-11-21(12-9-17)22(2,3)4/h6-13H,1,15-16H2,2-5H3
InChIKeyLYQVFFRLJGHYPF-UHFFFAOYSA-N
XLogP5.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile
CID 18333905
2-ethenyl-4-fluorobenzonitrile
CID 59556337
N-[(3-bromo-5-prop-1-en-2-ylphenyl)methyl]-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 18509445
2-bromo-N-[(4-tert-butylphenyl)methyl]-N-methylethanamine
CID 80674852
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
N-[(4-tert-butylphenyl)methyl]-N-methylformamide
CID 64992471
N-methyl-1-phenyl-N-[(3-tritylphenyl)methyl]methanamine
CID 174388884
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine
CID 18333869
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
N-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 139921620
N-(3-cyanothiophen-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221696
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250873

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile?
The IUPAC name of 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile (CID 18333844) is 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile?
The canonical SMILES for 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile is C=Cc1cc(CN(C)Cc2ccc(C(C)(C)C)cc2)ccc1C#N.
What is the InChIKey of 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile?
The InChIKey is LYQVFFRLJGHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-6-19-13-18(7-10-20(19)14-23)16-24(5)15-17-8-11-21(12-9-17)22(2,3)4/h6-13H,1,15-16H2,2-5H3.
What are the key properties of 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile?
4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile has a molecular weight of 318.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile is sourced from PubChem (CID 18333844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).