2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol

C19H31NO2 — CID 57037520

IUPAC2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol
SMILESCC(C)(C)c1cc(C(N=O)C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO2/c1-17(2,3)12-10-13(16(20-22)19(7,8)9)15(21)14(11-12)18(4,5)6/h10-11,16,21H,1-9H3
InChIKeyXOCNBZXGWBWMLW-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.84
Rot. Bonds2

About 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol

2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol (PubChem CID 57037520) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol
PubChem CID57037520
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol
SMILESCC(C)(C)c1cc(C(N=O)C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO2/c1-17(2,3)12-10-13(16(20-22)19(7,8)9)15(21)14(11-12)18(4,5)6/h10-11,16,21H,1-9H3
InChIKeyXOCNBZXGWBWMLW-UHFFFAOYSA-N
XLogP5.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2,4-ditert-butyl-6-[(3,4-dimethylphenyl)-hydroxymethyl]phenol
CID 23592585
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol (CID 57037520) is 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol is CC(C)(C)c1cc(C(N=O)C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol?
The InChIKey is XOCNBZXGWBWMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-17(2,3)12-10-13(16(20-22)19(7,8)9)15(21)14(11-12)18(4,5)6/h10-11,16,21H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol?
2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol has a molecular weight of 305.46 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol is sourced from PubChem (CID 57037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).