3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol

C11H17NOS — CID 66126631

IUPAC3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCNCc1ccccc1SCCCO
InChIInChI=1S/C11H17NOS/c1-12-9-10-5-2-3-6-11(10)14-8-4-7-13/h2-3,5-6,12-13H,4,7-9H2,1H3
InChIKeyRQAVIBJNTRJMBM-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.88
Rot. Bonds6

About 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol

3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 66126631) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID66126631
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCNCc1ccccc1SCCCO
InChIInChI=1S/C11H17NOS/c1-12-9-10-5-2-3-6-11(10)14-8-4-7-13/h2-3,5-6,12-13H,4,7-9H2,1H3
InChIKeyRQAVIBJNTRJMBM-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.88
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

1-[2-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855621
3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66126419
N-methyl-1-[2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805324
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-[(2-butylsulfanylphenyl)methyl]propan-2-amine
CID 63809951
N-methyl-1-(2-pyrimidin-2-ylsulfanylphenyl)methanamine
CID 63804628
N-methyl-1-[2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
CID 107761549
(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848
1-[(2-butylsulfanylphenyl)methyl]-2-phenylhydrazine
CID 169384832
2-[2-(aminomethyl)phenyl]sulfanylethanol
CID 63808391
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 66126631) is 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol is CNCc1ccccc1SCCCO.
What is the InChIKey of 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is RQAVIBJNTRJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-12-9-10-5-2-3-6-11(10)14-8-4-7-13/h2-3,5-6,12-13H,4,7-9H2,1H3.
What are the key properties of 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 211.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66126631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).