2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol

C12H18BrNOS — CID 63807694

IUPAC2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
SMILESCCCNCc1ccc(Br)cc1SCCO
InChIInChI=1S/C12H18BrNOS/c1-2-5-14-9-10-3-4-11(13)8-12(10)16-7-6-15/h3-4,8,14-15H,2,5-7,9H2,1H3
InChIKeyUQALJKNYKKLXAJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.03
Rot. Bonds7

About 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol

2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol (PubChem CID 63807694) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
PubChem CID63807694
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
SMILESCCCNCc1ccc(Br)cc1SCCO
InChIInChI=1S/C12H18BrNOS/c1-2-5-14-9-10-3-4-11(13)8-12(10)16-7-6-15/h3-4,8,14-15H,2,5-7,9H2,1H3
InChIKeyUQALJKNYKKLXAJ-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 104552856

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol (CID 63807694) is 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol is CCCNCc1ccc(Br)cc1SCCO.
What is the InChIKey of 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol?
The InChIKey is UQALJKNYKKLXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-5-14-9-10-3-4-11(13)8-12(10)16-7-6-15/h3-4,8,14-15H,2,5-7,9H2,1H3.
What are the key properties of 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol?
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol has a molecular weight of 304.25 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol is sourced from PubChem (CID 63807694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).