2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol

C12H17Br2NO2 — CID 170865443

IUPAC2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol
SMILESCOc1c(Br)cc(CCCN(C)C)c(O)c1Br
InChIInChI=1S/C12H17Br2NO2/c1-15(2)6-4-5-8-7-9(13)12(17-3)10(14)11(8)16/h7,16H,4-6H2,1-3H3
InChIKeyPGZKRYHSMNPYHP-UHFFFAOYSA-N
MW367.08 g/mol
LogP3.42
Rot. Bonds5

About 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol

2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol (PubChem CID 170865443) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol
PubChem CID170865443
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC Name2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol
SMILESCOc1c(Br)cc(CCCN(C)C)c(O)c1Br
InChIInChI=1S/C12H17Br2NO2/c1-15(2)6-4-5-8-7-9(13)12(17-3)10(14)11(8)16/h7,16H,4-6H2,1-3H3
InChIKeyPGZKRYHSMNPYHP-UHFFFAOYSA-N
XLogP3.42
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol?
The IUPAC name of 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol (CID 170865443) is 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol.
What is the SMILES notation for 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol?
The canonical SMILES for 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol is COc1c(Br)cc(CCCN(C)C)c(O)c1Br.
What is the InChIKey of 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol?
The InChIKey is PGZKRYHSMNPYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-15(2)6-4-5-8-7-9(13)12(17-3)10(14)11(8)16/h7,16H,4-6H2,1-3H3.
What are the key properties of 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol?
2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol has a molecular weight of 367.08 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol is sourced from PubChem (CID 170865443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).