2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile

C17H26N2 — CID 115131487

IUPAC2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(C)(C)CNCC#N
InChIInChI=1S/C17H26N2/c1-13-7-8-14(16(2,3)4)11-15(13)17(5,6)12-19-10-9-18/h7-8,11,19H,10,12H2,1-6H3
InChIKeyRWGZOHJJDWKXLA-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.68
Rot. Bonds4

About 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile

2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile (PubChem CID 115131487) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
PubChem CID115131487
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(C)(C)CNCC#N
InChIInChI=1S/C17H26N2/c1-13-7-8-14(16(2,3)4)11-15(13)17(5,6)12-19-10-9-18/h7-8,11,19H,10,12H2,1-6H3
InChIKeyRWGZOHJJDWKXLA-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
N-[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]acetamide
CID 115191413
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetonitrile
CID 115131576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile (CID 115131487) is 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile is Cc1ccc(C(C)(C)C)cc1C(C)(C)CNCC#N.
What is the InChIKey of 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile?
The InChIKey is RWGZOHJJDWKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-7-8-14(16(2,3)4)11-15(13)17(5,6)12-19-10-9-18/h7-8,11,19H,10,12H2,1-6H3.
What are the key properties of 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile?
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile has a molecular weight of 258.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile is sourced from PubChem (CID 115131487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).