2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride

C8H13BrCl2N2O — CID 74889844

IUPAC2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride
SMILESCl.Cl.NCc1cc(Br)cc(CN)c1O
InChIInChI=1S/C8H11BrN2O.2ClH/c9-7-1-5(3-10)8(12)6(2-7)4-11;;/h1-2,12H,3-4,10-11H2;2*1H
InChIKeyKBHRWAAABBDXFR-UHFFFAOYSA-N
MW304.02 g/mol
LogP1.92
Rot. Bonds2

About 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride

2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride (PubChem CID 74889844) has the molecular formula C8H13BrCl2N2O and a molecular weight of 304.02 g/mol. Its IUPAC name is 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride.

Molecular Properties

Compound Name2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride
PubChem CID74889844
Molecular FormulaC8H13BrCl2N2O
Molecular Weight304.02 g/mol
Exact Mass301.96
IUPAC Name2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride
SMILESCl.Cl.NCc1cc(Br)cc(CN)c1O
InChIInChI=1S/C8H11BrN2O.2ClH/c9-7-1-5(3-10)8(12)6(2-7)4-11;;/h1-2,12H,3-4,10-11H2;2*1H
InChIKeyKBHRWAAABBDXFR-UHFFFAOYSA-N
XLogP1.92
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.02
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride?
The IUPAC name of 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride (CID 74889844) is 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride.
What is the SMILES notation for 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride?
The canonical SMILES for 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride is Cl.Cl.NCc1cc(Br)cc(CN)c1O.
What is the InChIKey of 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride?
The InChIKey is KBHRWAAABBDXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O.2ClH/c9-7-1-5(3-10)8(12)6(2-7)4-11;;/h1-2,12H,3-4,10-11H2;2*1H.
What are the key properties of 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride?
2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride has a molecular weight of 304.02 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(aminomethyl)-4-bromophenol;dihydrochloride is sourced from PubChem (CID 74889844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).