1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine

C15H17BrN2O — CID 102946417

IUPAC1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCCc1cccnc1
InChIInChI=1S/C15H17BrN2O/c1-11(17)14-5-4-13(16)9-15(14)19-8-6-12-3-2-7-18-10-12/h2-5,7,9-11H,6,8,17H2,1H3
InChIKeyMHPCMRTUIXJYDZ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine

1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine (PubChem CID 102946417) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
PubChem CID102946417
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCCc1cccnc1
InChIInChI=1S/C15H17BrN2O/c1-11(17)14-5-4-13(16)9-15(14)19-8-6-12-3-2-7-18-10-12/h2-5,7,9-11H,6,8,17H2,1H3
InChIKeyMHPCMRTUIXJYDZ-UHFFFAOYSA-N
XLogP3.49
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 63264533
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
1-[4-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanol
CID 63651512
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
3-[2-[4-bromo-2-(chloromethyl)phenoxy]ethyl]pyridine
CID 55167870
(1S)-1-[4-bromo-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 102947209
1-[4-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 55170164
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine (CID 102946417) is 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine is CC(N)c1ccc(Br)cc1OCCc1cccnc1.
What is the InChIKey of 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine?
The InChIKey is MHPCMRTUIXJYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(17)14-5-4-13(16)9-15(14)19-8-6-12-3-2-7-18-10-12/h2-5,7,9-11H,6,8,17H2,1H3.
What are the key properties of 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine?
1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine has a molecular weight of 321.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine is sourced from PubChem (CID 102946417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).