2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol

C14H23NO3S — CID 104582333

IUPAC2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NCCSCCCO)c1
InChIInChI=1S/C14H23NO3S/c1-11(15-6-9-19-8-3-7-16)13-10-12(18-2)4-5-14(13)17/h4-5,10-11,15-17H,3,6-9H2,1-2H3
InChIKeyYAVLNVBOAWATMH-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.17
Rot. Bonds9

About 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol

2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol (PubChem CID 104582333) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
PubChem CID104582333
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NCCSCCCO)c1
InChIInChI=1S/C14H23NO3S/c1-11(15-6-9-19-8-3-7-16)13-10-12(18-2)4-5-14(13)17/h4-5,10-11,15-17H,3,6-9H2,1-2H3
InChIKeyYAVLNVBOAWATMH-UHFFFAOYSA-N
XLogP2.17
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-[3-(dimethylamino)propylamino]ethyl]-4-methoxyphenol
CID 43195776
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 113261259
2-[1-[2-(dimethylamino)ethylamino]ethyl]-4-methoxyphenol
CID 16775145
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120
2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
CID 104582220
2-[1-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4-methoxyphenol
CID 61237640
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
2-[1-[2-(4-chlorophenyl)ethylamino]ethyl]-4-methoxyphenol
CID 43110122
4-methoxy-2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]phenol
CID 113429395
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol (CID 104582333) is 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)NCCSCCCO)c1.
What is the InChIKey of 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol?
The InChIKey is YAVLNVBOAWATMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(15-6-9-19-8-3-7-16)13-10-12(18-2)4-5-14(13)17/h4-5,10-11,15-17H,3,6-9H2,1-2H3.
What are the key properties of 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol?
2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol has a molecular weight of 285.41 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol is sourced from PubChem (CID 104582333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).