2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol

C27H38N2O2 — CID 89171248

IUPAC2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol
SMILESCC(C)(c1cc(N)c(O)c(C2CCCCC2)c1)c1cc(N)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C27H38N2O2/c1-27(2,19-13-21(25(30)23(28)15-19)17-9-5-3-6-10-17)20-14-22(26(31)24(29)16-20)18-11-7-4-8-12-18/h13-18,30-31H,3-12,28-29H2,1-2H3
InChIKeyZDTBECGYSVJHKQ-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.68
Rot. Bonds4

About 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol

2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol (PubChem CID 89171248) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol.

Molecular Properties

Compound Name2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol
PubChem CID89171248
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol
SMILESCC(C)(c1cc(N)c(O)c(C2CCCCC2)c1)c1cc(N)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C27H38N2O2/c1-27(2,19-13-21(25(30)23(28)15-19)17-9-5-3-6-10-17)20-14-22(26(31)24(29)16-20)18-11-7-4-8-12-18/h13-18,30-31H,3-12,28-29H2,1-2H3
InChIKeyZDTBECGYSVJHKQ-UHFFFAOYSA-N
XLogP6.68
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol?
The IUPAC name of 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol (CID 89171248) is 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol.
What is the SMILES notation for 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol?
The canonical SMILES for 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol is CC(C)(c1cc(N)c(O)c(C2CCCCC2)c1)c1cc(N)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol?
The InChIKey is ZDTBECGYSVJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-27(2,19-13-21(25(30)23(28)15-19)17-9-5-3-6-10-17)20-14-22(26(31)24(29)16-20)18-11-7-4-8-12-18/h13-18,30-31H,3-12,28-29H2,1-2H3.
What are the key properties of 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol?
2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol has a molecular weight of 422.61 g/mol, XLogP of 6.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-amino-5-cyclohexyl-4-hydroxyphenyl)propan-2-yl]-6-cyclohexylphenol is sourced from PubChem (CID 89171248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).