3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile

C14H20N2 — CID 104587185

IUPAC3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCCc1ccc(CNCC(C)(C)C#N)cc1
InChIInChI=1S/C14H20N2/c1-4-12-5-7-13(8-6-12)9-16-11-14(2,3)10-15/h5-8,16H,4,9,11H2,1-3H3
InChIKeyQKUGJIQKUGLPJM-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.89
Rot. Bonds5

About 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile

3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587185) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587185
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCCc1ccc(CNCC(C)(C)C#N)cc1
InChIInChI=1S/C14H20N2/c1-4-12-5-7-13(8-6-12)9-16-11-14(2,3)10-15/h5-8,16H,4,9,11H2,1-3H3
InChIKeyQKUGJIQKUGLPJM-UHFFFAOYSA-N
XLogP2.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234368
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
1-N-[(4-ethylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222199
2-[[(4-ethylphenyl)methylamino]methyl]-2-methylbutan-1-ol
CID 103828079
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
N-[(4-ethylphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997117
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
2,2-dimethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanenitrile
CID 115234193
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587379
2-(4-ethylanilino)-2-methylpropanenitrile
CID 82125457
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile (CID 104587185) is 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile is CCc1ccc(CNCC(C)(C)C#N)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is QKUGJIQKUGLPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-4-12-5-7-13(8-6-12)9-16-11-14(2,3)10-15/h5-8,16H,4,9,11H2,1-3H3.
What are the key properties of 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).