(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine

C12H18BrNO2 — CID 78956397

IUPAC(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
SMILESCOCC(C)Oc1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(7-15-3)16-12-5-4-10(9(2)14)6-11(12)13/h4-6,8-9H,7,14H2,1-3H3/t8?,9-/m1/s1
InChIKeyQHEXPMKMZWQCEK-YGPZHTELSA-N
MW288.19 g/mol
LogP2.88
Rot. Bonds5

About (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine

(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine (PubChem CID 78956397) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
PubChem CID78956397
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
SMILESCOCC(C)Oc1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(7-15-3)16-12-5-4-10(9(2)14)6-11(12)13/h4-6,8-9H,7,14H2,1-3H3/t8?,9-/m1/s1
InChIKeyQHEXPMKMZWQCEK-YGPZHTELSA-N
XLogP2.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-methoxy-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
CID 78960200
1-[3-bromo-4-(4-methylpentan-2-yloxy)phenyl]ethanamine
CID 55132091
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103403037
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1R)-1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 78937706
1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
CID 62910865
(1R)-1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
CID 78937966
(1R)-1-[5-fluoro-2-(1-methoxypropan-2-yloxy)phenyl]ethanamine
CID 78956396
4-bromo-2-(1-methoxypropan-2-yloxy)aniline
CID 65342707

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine (CID 78956397) is (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine is COCC(C)Oc1ccc([C@@H](C)N)cc1Br.
What is the InChIKey of (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The InChIKey is QHEXPMKMZWQCEK-YGPZHTELSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(7-15-3)16-12-5-4-10(9(2)14)6-11(12)13/h4-6,8-9H,7,14H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine has a molecular weight of 288.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine is sourced from PubChem (CID 78956397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).