2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol

C20H35NO3 — CID 139768826

IUPAC2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1CC(O)CCCNCCCCO
InChIInChI=1S/C20H35NO3/c1-15-12-19(24)18(20(2,3)4)14-16(15)13-17(23)8-7-10-21-9-5-6-11-22/h12,14,17,21-24H,5-11,13H2,1-4H3
InChIKeyIPZYEKHNWXGXKE-UHFFFAOYSA-N
MW337.50 g/mol
LogP3.04
Rot. Bonds10

About 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol

2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol (PubChem CID 139768826) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol
PubChem CID139768826
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1CC(O)CCCNCCCCO
InChIInChI=1S/C20H35NO3/c1-15-12-19(24)18(20(2,3)4)14-16(15)13-17(23)8-7-10-21-9-5-6-11-22/h12,14,17,21-24H,5-11,13H2,1-4H3
InChIKeyIPZYEKHNWXGXKE-UHFFFAOYSA-N
XLogP3.04
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
2-tert-butyl-4-(2-hydroxypropyl)-5-methylphenol
CID 117318695
2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
CID 154998394
4-tert-butyl-6-(hydroxymethyl)benzene-1,3-diol
CID 23345326
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073
4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methylsulfanylmethyl]-5-methyl-2-(2-methylpropyl)phenol
CID 58352240
2,4-ditert-butyl-5-methylphenol
CID 10346
3-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]propan-1-ol
CID 115217050
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
4-tert-butyl-2-[2-hydroxy-3-(2-hydroxyethylamino)propyl]phenol
CID 139768839

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol (CID 139768826) is 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1CC(O)CCCNCCCCO.
What is the InChIKey of 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol?
The InChIKey is IPZYEKHNWXGXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-15-12-19(24)18(20(2,3)4)14-16(15)13-17(23)8-7-10-21-9-5-6-11-22/h12,14,17,21-24H,5-11,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol?
2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol has a molecular weight of 337.50 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-hydroxy-5-(4-hydroxybutylamino)pentyl]-5-methylphenol is sourced from PubChem (CID 139768826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).