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

C14H19Br2NO2 — CID 22801901

IUPAC2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol
SMILESCN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H19Br2NO2/c1-17(10-3-2-4-11(18)7-10)8-9-5-12(15)14(19)13(16)6-9/h5-6,10-11,18-19H,2-4,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyOHHRTJWSBMOCMX-MNOVXSKESA-N
MW393.12 g/mol
LogP3.65
Rot. Bonds3

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

2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol (PubChem CID 22801901) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol
PubChem CID22801901
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Name2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol
SMILESCN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H19Br2NO2/c1-17(10-3-2-4-11(18)7-10)8-9-5-12(15)14(19)13(16)6-9/h5-6,10-11,18-19H,2-4,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyOHHRTJWSBMOCMX-MNOVXSKESA-N
XLogP3.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 53.65
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-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol (CID 22801901) is 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol is CN(Cc1cc(Br)c(O)c(Br)c1)[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol?
The InChIKey is OHHRTJWSBMOCMX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-17(10-3-2-4-11(18)7-10)8-9-5-12(15)14(19)13(16)6-9/h5-6,10-11,18-19H,2-4,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol?
2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol has a molecular weight of 393.12 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol is sourced from PubChem (CID 22801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).