4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol

C16H23Br2NO2 — CID 106127186

IUPAC4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
SMILESCCOc1c(Br)cc(Br)cc1CNCC1CCC(O)CC1
InChIInChI=1S/C16H23Br2NO2/c1-2-21-16-12(7-13(17)8-15(16)18)10-19-9-11-3-5-14(20)6-4-11/h7-8,11,14,19-20H,2-6,9-10H2,1H3
InChIKeyWGXVBZPBZNBVKK-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.25
Rot. Bonds6

About 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol

4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106127186) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106127186
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC Name4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
SMILESCCOc1c(Br)cc(Br)cc1CNCC1CCC(O)CC1
InChIInChI=1S/C16H23Br2NO2/c1-2-21-16-12(7-13(17)8-15(16)18)10-19-9-11-3-5-14(20)6-4-11/h7-8,11,14,19-20H,2-6,9-10H2,1H3
InChIKeyWGXVBZPBZNBVKK-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61021075
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386598
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63463735
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
CID 141103655

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol (CID 106127186) is 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol is CCOc1c(Br)cc(Br)cc1CNCC1CCC(O)CC1.
What is the InChIKey of 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is WGXVBZPBZNBVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-2-21-16-12(7-13(17)8-15(16)18)10-19-9-11-3-5-14(20)6-4-11/h7-8,11,14,19-20H,2-6,9-10H2,1H3.
What are the key properties of 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 421.17 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106127186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).