3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile

C14H20N2OS — CID 106310455

IUPAC3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCCSCCCO)c1ccccc1
InChIInChI=1S/C14H20N2OS/c15-8-7-14(13-5-2-1-3-6-13)16-9-12-18-11-4-10-17/h1-3,5-6,14,16-17H,4,7,9-12H2
InChIKeyUXMGPRFTNCDRCY-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.35
Rot. Bonds9

About 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile

3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile (PubChem CID 106310455) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile
PubChem CID106310455
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCCSCCCO)c1ccccc1
InChIInChI=1S/C14H20N2OS/c15-8-7-14(13-5-2-1-3-6-13)16-9-12-18-11-4-10-17/h1-3,5-6,14,16-17H,4,7,9-12H2
InChIKeyUXMGPRFTNCDRCY-UHFFFAOYSA-N
XLogP2.35
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile (CID 106310455) is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile is N#CCC(NCCSCCCO)c1ccccc1.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile?
The InChIKey is UXMGPRFTNCDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-8-7-14(13-5-2-1-3-6-13)16-9-12-18-11-4-10-17/h1-3,5-6,14,16-17H,4,7,9-12H2.
What are the key properties of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile?
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile has a molecular weight of 264.39 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 106310455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).