(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine

C15H16Br2N2O — CID 81405830

IUPAC(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H](C)c1ccncc1
InChIInChI=1S/C15H16Br2N2O/c1-10(11-3-5-18-6-4-11)19-9-12-7-13(16)8-14(17)15(12)20-2/h3-8,10,19H,9H2,1-2H3/t10-/m1/s1
InChIKeyYYQDBZFUPUWJLU-SNVBAGLBSA-N
MW400.11 g/mol
LogP4.47
Rot. Bonds5

About (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine

(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81405830) has the molecular formula C15H16Br2N2O and a molecular weight of 400.11 g/mol. Its IUPAC name is (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81405830
Molecular FormulaC15H16Br2N2O
Molecular Weight400.11 g/mol
Exact Mass397.96
IUPAC Name(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H](C)c1ccncc1
InChIInChI=1S/C15H16Br2N2O/c1-10(11-3-5-18-6-4-11)19-9-12-7-13(16)8-14(17)15(12)20-2/h3-8,10,19H,9H2,1-2H3/t10-/m1/s1
InChIKeyYYQDBZFUPUWJLU-SNVBAGLBSA-N
XLogP4.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81352021
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60658981
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
(1S)-N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 81409770
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
N-[(3,5-dimethoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181021
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine (CID 81405830) is (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine is COc1c(Br)cc(Br)cc1CN[C@H](C)c1ccncc1.
What is the InChIKey of (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is YYQDBZFUPUWJLU-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16Br2N2O/c1-10(11-3-5-18-6-4-11)19-9-12-7-13(16)8-14(17)15(12)20-2/h3-8,10,19H,9H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 400.11 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).