3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol

C12H18BrNOS — CID 66129200

IUPAC3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1ccc(Br)cc1SCCCO
InChIInChI=1S/C12H18BrNOS/c1-2-14-9-10-4-5-11(13)8-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyLUOBLADPHFETLO-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.03
Rot. Bonds7

About 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol

3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 66129200) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID66129200
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1ccc(Br)cc1SCCCO
InChIInChI=1S/C12H18BrNOS/c1-2-14-9-10-4-5-11(13)8-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyLUOBLADPHFETLO-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

2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63813198
1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 82970081

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 66129200) is 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is CCNCc1ccc(Br)cc1SCCCO.
What is the InChIKey of 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is LUOBLADPHFETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-14-9-10-4-5-11(13)8-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol 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 3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66129200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).