2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride

C10H15BrClNOS — CID 17384253

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1CSCCN.Cl
InChIInChI=1S/C10H14BrNOS.ClH/c1-13-10-3-2-9(11)6-8(10)7-14-5-4-12;/h2-3,6H,4-5,7,12H2,1H3;1H
InChIKeyWAKRQBXOKNQZNT-UHFFFAOYSA-N
MW312.66 g/mol
LogP3.07
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 17384253) has the molecular formula C10H15BrClNOS and a molecular weight of 312.66 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID17384253
Molecular FormulaC10H15BrClNOS
Molecular Weight312.66 g/mol
Exact Mass310.97
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1CSCCN.Cl
InChIInChI=1S/C10H14BrNOS.ClH/c1-13-10-3-2-9(11)6-8(10)7-14-5-4-12;/h2-3,6H,4-5,7,12H2,1H3;1H
InChIKeyWAKRQBXOKNQZNT-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;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-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-1-(ethylsulfanylmethyl)-2-methoxybenzene
CID 117219861
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226195
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
3-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565229

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride (CID 17384253) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride is COc1ccc(Br)cc1CSCCN.Cl.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is WAKRQBXOKNQZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS.ClH/c1-13-10-3-2-9(11)6-8(10)7-14-5-4-12;/h2-3,6H,4-5,7,12H2,1H3;1H.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 312.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 17384253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).