2-[2-(propylaminomethyl)phenyl]sulfanylethanol

C12H19NOS — CID 63807692

IUPAC2-[2-(propylaminomethyl)phenyl]sulfanylethanol
SMILESCCCNCc1ccccc1SCCO
InChIInChI=1S/C12H19NOS/c1-2-7-13-10-11-5-3-4-6-12(11)15-9-8-14/h3-6,13-14H,2,7-10H2,1H3
InChIKeyQIXIGQJODVRQLB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.27
Rot. Bonds7

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

2-[2-(propylaminomethyl)phenyl]sulfanylethanol (PubChem CID 63807692) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(propylaminomethyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-(propylaminomethyl)phenyl]sulfanylethanol
PubChem CID63807692
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(propylaminomethyl)phenyl]sulfanylethanol
SMILESCCCNCc1ccccc1SCCO
InChIInChI=1S/C12H19NOS/c1-2-7-13-10-11-5-3-4-6-12(11)15-9-8-14/h3-6,13-14H,2,7-10H2,1H3
InChIKeyQIXIGQJODVRQLB-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.27
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
3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66126419
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814692
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
2-[2-(aminomethyl)phenyl]sulfanylethanol
CID 63808391
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
2-[2-[2-(propylaminomethyl)phenoxy]phenyl]ethanol
CID 107712993

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylaminomethyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[2-(propylaminomethyl)phenyl]sulfanylethanol (CID 63807692) is 2-[2-(propylaminomethyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[2-(propylaminomethyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[2-(propylaminomethyl)phenyl]sulfanylethanol is CCCNCc1ccccc1SCCO.
What is the InChIKey of 2-[2-(propylaminomethyl)phenyl]sulfanylethanol?
The InChIKey is QIXIGQJODVRQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-7-13-10-11-5-3-4-6-12(11)15-9-8-14/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of 2-[2-(propylaminomethyl)phenyl]sulfanylethanol?
2-[2-(propylaminomethyl)phenyl]sulfanylethanol has a molecular weight of 225.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylaminomethyl)phenyl]sulfanylethanol is sourced from PubChem (CID 63807692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).