2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol

C15H21Br2NO2 — CID 22801899

IUPAC2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
SMILESCCN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C15H21Br2NO2/c1-2-18(11-4-3-5-12(19)8-11)9-10-6-13(16)15(20)14(17)7-10/h6-7,11-12,19-20H,2-5,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyAYTKFASRBYDTBB-NEPJUHHUSA-N
MW407.15 g/mol
LogP4.04
Rot. Bonds4

About 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol

2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol (PubChem CID 22801899) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
PubChem CID22801899
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC Name2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
SMILESCCN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C15H21Br2NO2/c1-2-18(11-4-3-5-12(19)8-11)9-10-6-13(16)15(20)14(17)7-10/h6-7,11-12,19-20H,2-5,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyAYTKFASRBYDTBB-NEPJUHHUSA-N
XLogP4.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol (CID 22801899) is 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol is CCN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The InChIKey is AYTKFASRBYDTBB-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-2-18(11-4-3-5-12(19)8-11)9-10-6-13(16)15(20)14(17)7-10/h6-7,11-12,19-20H,2-5,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol has a molecular weight of 407.15 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 22801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).