1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine

C15H21Br2NO2 — CID 107739802

IUPAC1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)c(OCC2CCCCO2)c(Br)c1
InChIInChI=1S/C15H21Br2NO2/c1-10(18)6-11-7-13(16)15(14(17)8-11)20-9-12-4-2-3-5-19-12/h7-8,10,12H,2-6,9,18H2,1H3
InChIKeyYARYPUWZNFTQQV-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.05
Rot. Bonds5

About 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine

1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine (PubChem CID 107739802) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
PubChem CID107739802
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC Name1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)c(OCC2CCCCO2)c(Br)c1
InChIInChI=1S/C15H21Br2NO2/c1-10(18)6-11-7-13(16)15(14(17)8-11)20-9-12-4-2-3-5-19-12/h7-8,10,12H,2-6,9,18H2,1H3
InChIKeyYARYPUWZNFTQQV-UHFFFAOYSA-N
XLogP4.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 61392575
1-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60906720
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
1-[3-ethoxy-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 60908110
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301
1-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907628
2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
CID 43592015
(1R)-1-[1-(oxan-2-ylmethoxy)naphthalen-2-yl]ethanamine
CID 63368500
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
1-[4-(cyclopentylmethoxy)-3,5-dimethylphenyl]propan-2-amine
CID 61342285
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine (CID 107739802) is 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine is CC(N)Cc1cc(Br)c(OCC2CCCCO2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is YARYPUWZNFTQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-10(18)6-11-7-13(16)15(14(17)8-11)20-9-12-4-2-3-5-19-12/h7-8,10,12H,2-6,9,18H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 407.15 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 107739802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).