3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile

C22H26N2 — CID 18333905

IUPAC3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile
SMILESC=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1cccc(C#N)c1
InChIInChI=1S/C22H26N2/c1-17(20-8-6-7-19(13-20)14-23)15-24(5)16-18-9-11-21(12-10-18)22(2,3)4/h6-13H,1,15-16H2,2-5H3
InChIKeyCNCRMAPCTGZEOG-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.00
Rot. Bonds5

About 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile

3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile (PubChem CID 18333905) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile
PubChem CID18333905
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile
SMILESC=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1cccc(C#N)c1
InChIInChI=1S/C22H26N2/c1-17(20-8-6-7-19(13-20)14-23)15-24(5)16-18-9-11-21(12-10-18)22(2,3)4/h6-13H,1,15-16H2,2-5H3
InChIKeyCNCRMAPCTGZEOG-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-methyl-2-naphthalen-2-ylprop-2-en-1-amine
CID 18333903
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine
CID 18333869
N-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 139921620
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
4-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-2-ethenylbenzonitrile
CID 18333844
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(4-tert-butylphenyl)methyl]-N-ethyl-2-phenylprop-2-en-1-amine
CID 18333919
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 18333856
N-methyl-N-[[4-(2-phenylpropan-2-yl)phenyl]methyl]-2-thiophen-3-ylprop-2-en-1-amine
CID 139821189
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile?
The IUPAC name of 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile (CID 18333905) is 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile?
The canonical SMILES for 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile is C=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile?
The InChIKey is CNCRMAPCTGZEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-17(20-8-6-7-19(13-20)14-23)15-24(5)16-18-9-11-21(12-10-18)22(2,3)4/h6-13H,1,15-16H2,2-5H3.
What are the key properties of 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile?
3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile has a molecular weight of 318.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile is sourced from PubChem (CID 18333905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).