2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile

C16H24N2 — CID 115234277

IUPAC2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile
SMILESCc1ccc(CCNCC(C)(C)C#N)c(C)c1C
InChIInChI=1S/C16H24N2/c1-12-6-7-15(14(3)13(12)2)8-9-18-11-16(4,5)10-17/h6-7,18H,8-9,11H2,1-5H3
InChIKeyJEZLHHOSNXRRLM-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.29
Rot. Bonds5

About 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile

2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile (PubChem CID 115234277) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile
PubChem CID115234277
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile
SMILESCc1ccc(CCNCC(C)(C)C#N)c(C)c1C
InChIInChI=1S/C16H24N2/c1-12-6-7-15(14(3)13(12)2)8-9-18-11-16(4,5)10-17/h6-7,18H,8-9,11H2,1-5H3
InChIKeyJEZLHHOSNXRRLM-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N-[2-(2,3,4-trimethylphenyl)ethyl]propane-1,2-diamine
CID 115136210
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587379
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234199
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
2,2-dimethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanenitrile
CID 115234193
1-[2-(2,3,4-trimethylphenyl)ethylamino]propan-2-one
CID 115235084
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
1-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropan-2-ol
CID 98016298
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
1-N-[2-(2,4-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222418
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
CID 115218755

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile (CID 115234277) is 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile is Cc1ccc(CCNCC(C)(C)C#N)c(C)c1C.
What is the InChIKey of 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile?
The InChIKey is JEZLHHOSNXRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-6-7-15(14(3)13(12)2)8-9-18-11-16(4,5)10-17/h6-7,18H,8-9,11H2,1-5H3.
What are the key properties of 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile?
2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 115234277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).