3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile

C17H26N2 — CID 115231309

IUPAC3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(C)c1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C17H26N2/c1-16(2,3)14-7-9-15(10-8-14)17(4,5)13-19-12-6-11-18/h7-10,19H,6,12-13H2,1-5H3
InChIKeyIOFNWMVSUXUCEO-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.76
Rot. Bonds5

About 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile

3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231309) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231309
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(C)c1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C17H26N2/c1-16(2,3)14-7-9-15(10-8-14)17(4,5)13-19-12-6-11-18/h7-10,19H,6,12-13H2,1-5H3
InChIKeyIOFNWMVSUXUCEO-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.76
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

3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
3-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]propanenitrile
CID 115231375
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile (CID 115231309) is 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile is CC(C)(C)c1ccc(C(C)(C)CNCCC#N)cc1.
What is the InChIKey of 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is IOFNWMVSUXUCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-16(2,3)14-7-9-15(10-8-14)17(4,5)13-19-12-6-11-18/h7-10,19H,6,12-13H2,1-5H3.
What are the key properties of 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 258.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).