3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride

C8H11Br2ClN2O — CID 171256229

IUPAC3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
SMILESCl.NC[C@@H](N)c1c(O)cc(Br)cc1Br
InChIInChI=1S/C8H10Br2N2O.ClH/c9-4-1-5(10)8(6(12)3-11)7(13)2-4;/h1-2,6,13H,3,11-12H2;1H/t6-;/m1./s1
InChIKeyVFYGUTRRPCLJHY-FYZOBXCZSA-N
MW346.45 g/mol
LogP2.30
Rot. Bonds2

About 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride

3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride (PubChem CID 171256229) has the molecular formula C8H11Br2ClN2O and a molecular weight of 346.45 g/mol. Its IUPAC name is 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride.

Molecular Properties

Compound Name3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
PubChem CID171256229
Molecular FormulaC8H11Br2ClN2O
Molecular Weight346.45 g/mol
Exact Mass343.89
IUPAC Name3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
SMILESCl.NC[C@@H](N)c1c(O)cc(Br)cc1Br
InChIInChI=1S/C8H10Br2N2O.ClH/c9-4-1-5(10)8(6(12)3-11)7(13)2-4;/h1-2,6,13H,3,11-12H2;1H/t6-;/m1./s1
InChIKeyVFYGUTRRPCLJHY-FYZOBXCZSA-N
XLogP2.30
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
CID 171236660
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
CID 171256212
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
(1R)-1-(3,5-dibromophenyl)ethane-1,2-diamine;hydrochloride
CID 171233543
(1S)-1-(3,5-dibromophenyl)ethane-1,2-diamine;hydrochloride
CID 171213915
1-(3,5-dibromophenyl)ethane-1,2-diamine;dihydrochloride
CID 138109776
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
bis(2,4,6-tribromophenyl)methanamine
CID 141289541
2-(1-aminopropan-2-yl)-3-bromo-5-methylphenol
CID 84802476

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride?
The IUPAC name of 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride (CID 171256229) is 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride.
What is the SMILES notation for 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride?
The canonical SMILES for 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride is Cl.NC[C@@H](N)c1c(O)cc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride?
The InChIKey is VFYGUTRRPCLJHY-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H10Br2N2O.ClH/c9-4-1-5(10)8(6(12)3-11)7(13)2-4;/h1-2,6,13H,3,11-12H2;1H/t6-;/m1./s1.
What are the key properties of 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride?
3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride has a molecular weight of 346.45 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride is sourced from PubChem (CID 171256229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).