2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol

C12H19NO2S — CID 103649053

IUPAC2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
SMILESOCCCSCCNCc1ccccc1O
InChIInChI=1S/C12H19NO2S/c14-7-3-8-16-9-6-13-10-11-4-1-2-5-12(11)15/h1-2,4-5,13-15H,3,6-10H2
InChIKeyQVSZLLUKRDUZPT-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.60
Rot. Bonds8

About 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol

2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol (PubChem CID 103649053) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
PubChem CID103649053
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
SMILESOCCCSCCNCc1ccccc1O
InChIInChI=1S/C12H19NO2S/c14-7-3-8-16-9-6-13-10-11-4-1-2-5-12(11)15/h1-2,4-5,13-15H,3,6-10H2
InChIKeyQVSZLLUKRDUZPT-UHFFFAOYSA-N
XLogP1.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-hydroxyhexylamino)methyl]phenol
CID 82678109
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
2-[(3-fluoropropylamino)methyl]phenol
CID 115733014
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
CID 114171865
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
CID 111104955
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163
3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616098
3-[2-[(3,5-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649025
3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
CID 106310179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol (CID 103649053) is 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol is OCCCSCCNCc1ccccc1O.
What is the InChIKey of 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol?
The InChIKey is QVSZLLUKRDUZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c14-7-3-8-16-9-6-13-10-11-4-1-2-5-12(11)15/h1-2,4-5,13-15H,3,6-10H2.
What are the key properties of 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol?
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol has a molecular weight of 241.36 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol is sourced from PubChem (CID 103649053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).