2-amino-5-tert-butyl-4-hexadecoxyphenol

C26H47NO2 — CID 13076762

IUPAC2-amino-5-tert-butyl-4-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1cc(N)c(O)cc1C(C)(C)C
InChIInChI=1S/C26H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-21-23(27)24(28)20-22(25)26(2,3)4/h20-21,28H,5-19,27H2,1-4H3
InChIKeyZPBMCWQMWXVLBF-UHFFFAOYSA-N
MW405.67 g/mol
LogP8.13
Rot. Bonds16

About 2-amino-5-tert-butyl-4-hexadecoxyphenol

2-amino-5-tert-butyl-4-hexadecoxyphenol (PubChem CID 13076762) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 2-amino-5-tert-butyl-4-hexadecoxyphenol.

Molecular Properties

Compound Name2-amino-5-tert-butyl-4-hexadecoxyphenol
PubChem CID13076762
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name2-amino-5-tert-butyl-4-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1cc(N)c(O)cc1C(C)(C)C
InChIInChI=1S/C26H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-21-23(27)24(28)20-22(25)26(2,3)4/h20-21,28H,5-19,27H2,1-4H3
InChIKeyZPBMCWQMWXVLBF-UHFFFAOYSA-N
XLogP8.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
1-tert-butyl-2-heptoxybenzene
CID 64763672
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-fluoro-2-octoxyaniline
CID 43128998
3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
CID 122552483
3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
CID 67819868

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-tert-butyl-4-hexadecoxyphenol?
The IUPAC name of 2-amino-5-tert-butyl-4-hexadecoxyphenol (CID 13076762) is 2-amino-5-tert-butyl-4-hexadecoxyphenol.
What is the SMILES notation for 2-amino-5-tert-butyl-4-hexadecoxyphenol?
The canonical SMILES for 2-amino-5-tert-butyl-4-hexadecoxyphenol is CCCCCCCCCCCCCCCCOc1cc(N)c(O)cc1C(C)(C)C.
What is the InChIKey of 2-amino-5-tert-butyl-4-hexadecoxyphenol?
The InChIKey is ZPBMCWQMWXVLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-21-23(27)24(28)20-22(25)26(2,3)4/h20-21,28H,5-19,27H2,1-4H3.
What are the key properties of 2-amino-5-tert-butyl-4-hexadecoxyphenol?
2-amino-5-tert-butyl-4-hexadecoxyphenol has a molecular weight of 405.67 g/mol, XLogP of 8.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-tert-butyl-4-hexadecoxyphenol is sourced from PubChem (CID 13076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).