(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride

C9H14BrClN2 — CID 171203882

IUPAC(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CN)cc1Br.Cl
InChIInChI=1S/C9H13BrN2.ClH/c1-6-2-3-7(4-8(6)10)9(12)5-11;/h2-4,9H,5,11-12H2,1H3;1H/t9-;/m1./s1
InChIKeyXNPWNXFLGKWBLM-SBSPUUFOSA-N
MW265.58 g/mol
LogP2.14
Rot. Bonds2

About (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride

(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 171203882) has the molecular formula C9H14BrClN2 and a molecular weight of 265.58 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
PubChem CID171203882
Molecular FormulaC9H14BrClN2
Molecular Weight265.58 g/mol
Exact Mass264.00
IUPAC Name(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CN)cc1Br.Cl
InChIInChI=1S/C9H13BrN2.ClH/c1-6-2-3-7(4-8(6)10)9(12)5-11;/h2-4,9H,5,11-12H2,1H3;1H/t9-;/m1./s1
InChIKeyXNPWNXFLGKWBLM-SBSPUUFOSA-N
XLogP2.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;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

(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
2-amino-1-(3-bromo-4-methylphenyl)ethanol;hydrochloride
CID 178200438
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
CID 130674111
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
(1R)-1-(3-bromo-4-methylphenyl)-2-cyclopropylethanamine
CID 130618346
1-(3-bromo-4-methylphenyl)-2-(4-bromophenyl)ethanamine
CID 81471892
4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
CID 171213095
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride (CID 171203882) is (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride is Cc1ccc([C@H](N)CN)cc1Br.Cl.
What is the InChIKey of (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is XNPWNXFLGKWBLM-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H13BrN2.ClH/c1-6-2-3-7(4-8(6)10)9(12)5-11;/h2-4,9H,5,11-12H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride?
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 265.58 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 171203882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).