3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol

C16H21N3OS2 — CID 146511938

IUPAC3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol
SMILESCN(C)C(CN)C(O)c1ccc(SSc2ccccn2)cc1
InChIInChI=1S/C16H21N3OS2/c1-19(2)14(11-17)16(20)12-6-8-13(9-7-12)21-22-15-5-3-4-10-18-15/h3-10,14,16,20H,11,17H2,1-2H3
InChIKeyAPMPSNWQQODEBP-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.80
Rot. Bonds7

About 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol

3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol (PubChem CID 146511938) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol
PubChem CID146511938
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol
SMILESCN(C)C(CN)C(O)c1ccc(SSc2ccccn2)cc1
InChIInChI=1S/C16H21N3OS2/c1-19(2)14(11-17)16(20)12-6-8-13(9-7-12)21-22-15-5-3-4-10-18-15/h3-10,14,16,20H,11,17H2,1-2H3
InChIKeyAPMPSNWQQODEBP-UHFFFAOYSA-N
XLogP2.80
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol?
The IUPAC name of 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol (CID 146511938) is 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol is CN(C)C(CN)C(O)c1ccc(SSc2ccccn2)cc1.
What is the InChIKey of 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol?
The InChIKey is APMPSNWQQODEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-19(2)14(11-17)16(20)12-6-8-13(9-7-12)21-22-15-5-3-4-10-18-15/h3-10,14,16,20H,11,17H2,1-2H3.
What are the key properties of 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol?
3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol has a molecular weight of 335.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 146511938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).