4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide

C12H19Br2NO2 — CID 3031772

IUPAC4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide
SMILESBr.CCCCCCc1cc(N)c(O)c(Br)c1O
InChIInChI=1S/C12H18BrNO2.BrH/c1-2-3-4-5-6-8-7-9(14)12(16)10(13)11(8)15;/h7,15-16H,2-6,14H2,1H3;1H
InChIKeyHKTCKGANOGFHFT-UHFFFAOYSA-N
MW369.10 g/mol
LogP4.14
Rot. Bonds5

About 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide

4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide (PubChem CID 3031772) has the molecular formula C12H19Br2NO2 and a molecular weight of 369.10 g/mol. Its IUPAC name is 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide.

Molecular Properties

Compound Name4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide
PubChem CID3031772
Molecular FormulaC12H19Br2NO2
Molecular Weight369.10 g/mol
Exact Mass366.98
IUPAC Name4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide
SMILESBr.CCCCCCc1cc(N)c(O)c(Br)c1O
InChIInChI=1S/C12H18BrNO2.BrH/c1-2-3-4-5-6-8-7-9(14)12(16)10(13)11(8)15;/h7,15-16H,2-6,14H2,1H3;1H
InChIKeyHKTCKGANOGFHFT-UHFFFAOYSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methyl-4-nonylphenol
CID 139643471
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,4,6-triheptylphenol
CID 139692303
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
4-butyl-2,6-didodecylphenol
CID 66619638
4-(3-aminopropyl)-2-bromo-6-methylbenzene-1,3-diol
CID 84806422
4-dodecyl-6-methylbenzene-1,3-diamine
CID 70404899
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
4,5-didecylbenzene-1,2-diol
CID 15667809
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
4-amino-2-bromo-6-methylbenzene-1,3-diol
CID 84683345

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide?
The IUPAC name of 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide (CID 3031772) is 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide.
What is the SMILES notation for 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide?
The canonical SMILES for 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide is Br.CCCCCCc1cc(N)c(O)c(Br)c1O.
What is the InChIKey of 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide?
The InChIKey is HKTCKGANOGFHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2.BrH/c1-2-3-4-5-6-8-7-9(14)12(16)10(13)11(8)15;/h7,15-16H,2-6,14H2,1H3;1H.
What are the key properties of 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide?
4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide has a molecular weight of 369.10 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-6-hexylbenzene-1,3-diol;hydrobromide is sourced from PubChem (CID 3031772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).