1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol

C15H17BrN2O — CID 87710047

IUPAC1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol
SMILESCC(O)c1ccccc1N(C)Cc1ccc(Br)nc1
InChIInChI=1S/C15H17BrN2O/c1-11(19)13-5-3-4-6-14(13)18(2)10-12-7-8-15(16)17-9-12/h3-9,11,19H,10H2,1-2H3
InChIKeyUDRIKJFAWCAORM-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.53
Rot. Bonds4

About 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol

1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol (PubChem CID 87710047) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol
PubChem CID87710047
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol
SMILESCC(O)c1ccccc1N(C)Cc1ccc(Br)nc1
InChIInChI=1S/C15H17BrN2O/c1-11(19)13-5-3-4-6-14(13)18(2)10-12-7-8-15(16)17-9-12/h3-9,11,19H,10H2,1-2H3
InChIKeyUDRIKJFAWCAORM-UHFFFAOYSA-N
XLogP3.53
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol?
The IUPAC name of 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol (CID 87710047) is 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol.
What is the SMILES notation for 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol?
The canonical SMILES for 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol is CC(O)c1ccccc1N(C)Cc1ccc(Br)nc1.
What is the InChIKey of 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol?
The InChIKey is UDRIKJFAWCAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(19)13-5-3-4-6-14(13)18(2)10-12-7-8-15(16)17-9-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol?
1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol has a molecular weight of 321.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-bromo-3-pyridinyl)methyl-methylamino]phenyl]ethanol is sourced from PubChem (CID 87710047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).