1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol

C15H17BrN2O — CID 62908856

IUPAC1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN2O/c1-11(19)13-3-4-15(14(16)9-13)18(2)10-12-5-7-17-8-6-12/h3-9,11,19H,10H2,1-2H3
InChIKeyJYFXBUIXJZXQNU-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.53
Rot. Bonds4

About 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol

1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol (PubChem CID 62908856) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
PubChem CID62908856
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN2O/c1-11(19)13-3-4-15(14(16)9-13)18(2)10-12-5-7-17-8-6-12/h3-9,11,19H,10H2,1-2H3
InChIKeyJYFXBUIXJZXQNU-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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
CID 62909222
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[methyl(pyridin-2-ylmethyl)amino]phenyl]ethanol
CID 55183198
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
4-(aminomethyl)-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 82794707
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol (CID 62908856) is 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)Cc2ccncc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol?
The InChIKey is JYFXBUIXJZXQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(19)13-3-4-15(14(16)9-13)18(2)10-12-5-7-17-8-6-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol?
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]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-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 62908856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).