3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol

C18H24N2O2S — CID 24748795

IUPAC3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
InChIInChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
InChIKeyZXTNAQHXTXATFR-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.24
Rot. Bonds8

About 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol

3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol (PubChem CID 24748795) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
PubChem CID24748795
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
InChIInChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
InChIKeyZXTNAQHXTXATFR-UHFFFAOYSA-N
XLogP3.24
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol (CID 24748795) is 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol is CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N.
What is the InChIKey of 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The InChIKey is ZXTNAQHXTXATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3.
What are the key properties of 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol has a molecular weight of 332.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol is sourced from PubChem (CID 24748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).