4-(dodecylamino)benzene-1,2-diol;hydrobromide

C18H32BrNO2 — CID 118707234

IUPAC4-(dodecylamino)benzene-1,2-diol;hydrobromide
SMILESBr.CCCCCCCCCCCCNc1ccc(O)c(O)c1
InChIInChI=1S/C18H31NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-12-13-17(20)18(21)15-16;/h12-13,15,19-21H,2-11,14H2,1H3;1H
InChIKeyKTZIDUJXARLKCL-UHFFFAOYSA-N
MW374.36 g/mol
LogP6.01
Rot. Bonds12

About 4-(dodecylamino)benzene-1,2-diol;hydrobromide

4-(dodecylamino)benzene-1,2-diol;hydrobromide (PubChem CID 118707234) has the molecular formula C18H32BrNO2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4-(dodecylamino)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-(dodecylamino)benzene-1,2-diol;hydrobromide
PubChem CID118707234
Molecular FormulaC18H32BrNO2
Molecular Weight374.36 g/mol
Exact Mass373.16
IUPAC Name4-(dodecylamino)benzene-1,2-diol;hydrobromide
SMILESBr.CCCCCCCCCCCCNc1ccc(O)c(O)c1
InChIInChI=1S/C18H31NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-12-13-17(20)18(21)15-16;/h12-13,15,19-21H,2-11,14H2,1H3;1H
InChIKeyKTZIDUJXARLKCL-UHFFFAOYSA-N
XLogP6.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dodecylamino)benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-(dodecylamino)benzene-1,2-diol;hydrobromide (CID 118707234) is 4-(dodecylamino)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-(dodecylamino)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-(dodecylamino)benzene-1,2-diol;hydrobromide is Br.CCCCCCCCCCCCNc1ccc(O)c(O)c1.
What is the InChIKey of 4-(dodecylamino)benzene-1,2-diol;hydrobromide?
The InChIKey is KTZIDUJXARLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-12-13-17(20)18(21)15-16;/h12-13,15,19-21H,2-11,14H2,1H3;1H.
What are the key properties of 4-(dodecylamino)benzene-1,2-diol;hydrobromide?
4-(dodecylamino)benzene-1,2-diol;hydrobromide has a molecular weight of 374.36 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylamino)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 118707234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).