4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide

C10H18Br2N2O2 — CID 90678004

IUPAC4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.CN(C)CCc1cc(O)c(O)cc1N
InChIInChI=1S/C10H16N2O2.2BrH/c1-12(2)4-3-7-5-9(13)10(14)6-8(7)11;;/h5-6,13-14H,3-4,11H2,1-2H3;2*1H
InChIKeyNFSUCOXLQUJTOK-UHFFFAOYSA-N
MW358.07 g/mol
LogP1.94
Rot. Bonds3

About 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide

4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide (PubChem CID 90678004) has the molecular formula C10H18Br2N2O2 and a molecular weight of 358.07 g/mol. Its IUPAC name is 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide.

Molecular Properties

Compound Name4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide
PubChem CID90678004
Molecular FormulaC10H18Br2N2O2
Molecular Weight358.07 g/mol
Exact Mass355.97
IUPAC Name4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.CN(C)CCc1cc(O)c(O)cc1N
InChIInChI=1S/C10H16N2O2.2BrH/c1-12(2)4-3-7-5-9(13)10(14)6-8(7)11;;/h5-6,13-14H,3-4,11H2,1-2H3;2*1H
InChIKeyNFSUCOXLQUJTOK-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide?
The IUPAC name of 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide (CID 90678004) is 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide.
What is the SMILES notation for 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide?
The canonical SMILES for 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide is Br.Br.CN(C)CCc1cc(O)c(O)cc1N.
What is the InChIKey of 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide?
The InChIKey is NFSUCOXLQUJTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.2BrH/c1-12(2)4-3-7-5-9(13)10(14)6-8(7)11;;/h5-6,13-14H,3-4,11H2,1-2H3;2*1H.
What are the key properties of 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide?
4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide has a molecular weight of 358.07 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide is sourced from PubChem (CID 90678004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).