3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride

C9H12BrClN2O3 — CID 171254800

IUPAC3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
SMILESCl.NC[C@H](N)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C9H11BrN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyGTEYGJAGELAZJO-FJXQXJEOSA-N
MW311.56 g/mol
LogP1.23
Rot. Bonds3

About 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride

3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride (PubChem CID 171254800) has the molecular formula C9H12BrClN2O3 and a molecular weight of 311.56 g/mol. Its IUPAC name is 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
PubChem CID171254800
Molecular FormulaC9H12BrClN2O3
Molecular Weight311.56 g/mol
Exact Mass309.97
IUPAC Name3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
SMILESCl.NC[C@H](N)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C9H11BrN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyGTEYGJAGELAZJO-FJXQXJEOSA-N
XLogP1.23
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;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

3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
CID 171254818
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
CID 131080638
3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
CID 118096632
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride (CID 171254800) is 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride is Cl.NC[C@H](N)c1cc(C(=O)O)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride?
The InChIKey is GTEYGJAGELAZJO-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11BrN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1.
What are the key properties of 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride?
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride has a molecular weight of 311.56 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171254800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).