2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile

C16H24N2O — CID 115131588

IUPAC2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1c(C)c(C)cc(C)c1C(C)(C)CNCC#N
InChIInChI=1S/C16H24N2O/c1-11-9-12(2)14(15(19-6)13(11)3)16(4,5)10-18-8-7-17/h9,18H,8,10H2,1-6H3
InChIKeyGLTIRHVWFWAIII-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.01
Rot. Bonds5

About 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile

2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile (PubChem CID 115131588) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
PubChem CID115131588
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1c(C)c(C)cc(C)c1C(C)(C)CNCC#N
InChIInChI=1S/C16H24N2O/c1-11-9-12(2)14(15(19-6)13(11)3)16(4,5)10-18-8-7-17/h9,18H,8,10H2,1-6H3
InChIKeyGLTIRHVWFWAIII-UHFFFAOYSA-N
XLogP3.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
methyl 2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoate
CID 116963118
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487
1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245090
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
2,2-difluoro-2-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116838627
2-[[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]amino]acetonitrile
CID 115131519
2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetonitrile
CID 115131576
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylpropan-1-ol
CID 117463241
2-(1,1-difluoro-2-methylpropyl)-3-methoxy-1,4,5-trimethylbenzene
CID 116841497
4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile (CID 115131588) is 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile is COc1c(C)c(C)cc(C)c1C(C)(C)CNCC#N.
What is the InChIKey of 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile?
The InChIKey is GLTIRHVWFWAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-9-12(2)14(15(19-6)13(11)3)16(4,5)10-18-8-7-17/h9,18H,8,10H2,1-6H3.
What are the key properties of 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile?
2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile is sourced from PubChem (CID 115131588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).