(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile

C15H20N2 — CID 59073017

IUPAC(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile
SMILESCc1cc(C)cc(/C(C#N)=C(\N)C(C)(C)C)c1
InChIInChI=1S/C15H20N2/c1-10-6-11(2)8-12(7-10)13(9-16)14(17)15(3,4)5/h6-8H,17H2,1-5H3/b14-13-
InChIKeyKOMDYIUADJHIMK-YPKPFQOOSA-N
MW228.34 g/mol
LogP3.54
Rot. Bonds1

About (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile

(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 59073017) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile
PubChem CID59073017
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile
SMILESCc1cc(C)cc(/C(C#N)=C(\N)C(C)(C)C)c1
InChIInChI=1S/C15H20N2/c1-10-6-11(2)8-12(7-10)13(9-16)14(17)15(3,4)5/h6-8H,17H2,1-5H3/b14-13-
InChIKeyKOMDYIUADJHIMK-YPKPFQOOSA-N
XLogP3.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide
CID 72507662
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
2-(1-amino-2,2-dimethylpropylidene)propanedinitrile
CID 10236016
3-(1-aminoethenyl)-5-methylbenzonitrile
CID 59686855
N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
CID 59073065
N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10022411
N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide
CID 91251521
1-(1-fluoroethenyl)-3,5-dimethylbenzene
CID 130699738
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613
(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile
CID 30115564
3-amino-1-(3,5-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 116573501

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile (CID 59073017) is (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile is Cc1cc(C)cc(/C(C#N)=C(\N)C(C)(C)C)c1.
What is the InChIKey of (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is KOMDYIUADJHIMK-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H20N2/c1-10-6-11(2)8-12(7-10)13(9-16)14(17)15(3,4)5/h6-8H,17H2,1-5H3/b14-13-.
What are the key properties of (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile?
(E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 228.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(3,5-dimethylphenyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 59073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).