2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

C26H45NO2 — CID 13105195

IUPAC2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN(C)C)c(O)c1
InChIInChI=1S/C26H45NO2/c1-6-7-8-9-16-26(2,3)21-13-15-23(25(29)18-21)24-19-22(28)14-12-20(24)11-10-17-27(4)5/h13,15,18,20,22,24,28-29H,6-12,14,16-17,19H2,1-5H3/t20-,22-,24-/m1/s1
InChIKeyFDAXOTUKIXPPTJ-KIFXHHALSA-N
MW403.65 g/mol
LogP6.23
Rot. Bonds11

About 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (PubChem CID 13105195) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
PubChem CID13105195
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN(C)C)c(O)c1
InChIInChI=1S/C26H45NO2/c1-6-7-8-9-16-26(2,3)21-13-15-23(25(29)18-21)24-19-22(28)14-12-20(24)11-10-17-27(4)5/h13,15,18,20,22,24,28-29H,6-12,14,16-17,19H2,1-5H3/t20-,22-,24-/m1/s1
InChIKeyFDAXOTUKIXPPTJ-KIFXHHALSA-N
XLogP6.23
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The IUPAC name of 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (CID 13105195) is 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The canonical SMILES for 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN(C)C)c(O)c1.
What is the InChIKey of 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The InChIKey is FDAXOTUKIXPPTJ-KIFXHHALSA-N. The full InChI is InChI=1S/C26H45NO2/c1-6-7-8-9-16-26(2,3)21-13-15-23(25(29)18-21)24-19-22(28)14-12-20(24)11-10-17-27(4)5/h13,15,18,20,22,24,28-29H,6-12,14,16-17,19H2,1-5H3/t20-,22-,24-/m1/s1.
What are the key properties of 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol has a molecular weight of 403.65 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is sourced from PubChem (CID 13105195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).