1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol

C14H20BrNO2 — CID 81103130

IUPAC1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
SMILESC[C@H](O)c1ccc(N2CCC(C)(O)CC2)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-10(17)11-3-4-13(12(15)9-11)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyVGMUGXFLZGGFGV-JTQLQIEISA-N
MW314.22 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol

1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol (PubChem CID 81103130) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
PubChem CID81103130
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
SMILESC[C@H](O)c1ccc(N2CCC(C)(O)CC2)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-10(17)11-3-4-13(12(15)9-11)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyVGMUGXFLZGGFGV-JTQLQIEISA-N
XLogP2.85
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
CID 63158863
(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
CID 78941137
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940984
(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 104921365
1-[4-[(1S)-1-hydroxyethyl]-2-pyridinyl]-4-methylpiperidin-4-ol
CID 81103809
1-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81097570
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol (CID 81103130) is 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol is C[C@H](O)c1ccc(N2CCC(C)(O)CC2)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol?
The InChIKey is VGMUGXFLZGGFGV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(17)11-3-4-13(12(15)9-11)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol?
1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol has a molecular weight of 314.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).