(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol

C13H16BrNO — CID 104921365

IUPAC(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CC=CCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h2-3,5-6,9-10,16H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyZAOZGCZZOVPAGW-SNVBAGLBSA-N
MW282.18 g/mol
LogP3.27
Rot. Bonds2

About (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol

(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol (PubChem CID 104921365) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
PubChem CID104921365
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CC=CCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h2-3,5-6,9-10,16H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyZAOZGCZZOVPAGW-SNVBAGLBSA-N
XLogP3.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol (CID 104921365) is (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol is C[C@@H](O)c1ccc(N2CC=CCC2)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol?
The InChIKey is ZAOZGCZZOVPAGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h2-3,5-6,9-10,16H,4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol?
(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol has a molecular weight of 282.18 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol is sourced from PubChem (CID 104921365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).