(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine

C15H22BrNO2 — CID 102946940

IUPAC(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine
SMILESCOC1CCCC(Oc2cc(Br)ccc2[C@H](C)N)C1
InChIInChI=1S/C15H22BrNO2/c1-10(17)14-7-6-11(16)8-15(14)19-13-5-3-4-12(9-13)18-2/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyTYYOKNUMLAJGGY-PKSQDBQZSA-N
MW328.25 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine

(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine (PubChem CID 102946940) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine
PubChem CID102946940
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine
SMILESCOC1CCCC(Oc2cc(Br)ccc2[C@H](C)N)C1
InChIInChI=1S/C15H22BrNO2/c1-10(17)14-7-6-11(16)8-15(14)19-13-5-3-4-12(9-13)18-2/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyTYYOKNUMLAJGGY-PKSQDBQZSA-N
XLogP3.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine (CID 102946940) is (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine is COC1CCCC(Oc2cc(Br)ccc2[C@H](C)N)C1.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine?
The InChIKey is TYYOKNUMLAJGGY-PKSQDBQZSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-10(17)14-7-6-11(16)8-15(14)19-13-5-3-4-12(9-13)18-2/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine?
(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine has a molecular weight of 328.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine is sourced from PubChem (CID 102946940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).