4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol

C14H23NO2S — CID 106309497

IUPAC4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
SMILESCCC(NCCSCCCO)c1ccc(O)cc1
InChIInChI=1S/C14H23NO2S/c1-2-14(12-4-6-13(17)7-5-12)15-8-11-18-10-3-9-16/h4-7,14-17H,2-3,8-11H2,1H3
InChIKeyWIGXJLJPGZUOSF-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.55
Rot. Bonds9

About 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol

4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol (PubChem CID 106309497) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
PubChem CID106309497
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
SMILESCCC(NCCSCCCO)c1ccc(O)cc1
InChIInChI=1S/C14H23NO2S/c1-2-14(12-4-6-13(17)7-5-12)15-8-11-18-10-3-9-16/h4-7,14-17H,2-3,8-11H2,1H3
InChIKeyWIGXJLJPGZUOSF-UHFFFAOYSA-N
XLogP2.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
CID 106309503
3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol
CID 113261268
4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
CID 106427128
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile
CID 106310455
2-[[(1R)-1-(4-methylphenyl)propyl]amino]ethanol
CID 29083030
5-(1-phenylpropylamino)pentan-1-ol
CID 62305220
2-[1-(4-hydroxyphenyl)propylamino]ethylurea
CID 83110517
1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
CID 113246417
2-[1-(4-fluorophenyl)propylamino]ethanol
CID 43151168
3-[2-(2-methylpentan-3-ylamino)ethylsulfanyl]propan-1-ol
CID 115717861
ethyl 4-[1-(4-hydroxyphenyl)propylamino]butanoate
CID 64580660
3-[2-(ethylamino)-2-(4-methylphenyl)ethyl]sulfanylpropan-1-ol
CID 66127937

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol?
The IUPAC name of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol (CID 106309497) is 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol is CCC(NCCSCCCO)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol?
The InChIKey is WIGXJLJPGZUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-2-14(12-4-6-13(17)7-5-12)15-8-11-18-10-3-9-16/h4-7,14-17H,2-3,8-11H2,1H3.
What are the key properties of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol?
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol has a molecular weight of 269.41 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol is sourced from PubChem (CID 106309497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).