3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol

C14H23NOS — CID 66126858

IUPAC3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol
SMILESCNC(c1ccc(C)cc1)C(C)SCCCO
InChIInChI=1S/C14H23NOS/c1-11-5-7-13(8-6-11)14(15-3)12(2)17-10-4-9-16/h5-8,12,14-16H,4,9-10H2,1-3H3
InChIKeyZIVWOEQHFNQYOP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.76
Rot. Bonds7

About 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol

3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol (PubChem CID 66126858) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol
PubChem CID66126858
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol
SMILESCNC(c1ccc(C)cc1)C(C)SCCCO
InChIInChI=1S/C14H23NOS/c1-11-5-7-13(8-6-11)14(15-3)12(2)17-10-4-9-16/h5-8,12,14-16H,4,9-10H2,1-3H3
InChIKeyZIVWOEQHFNQYOP-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol (CID 66126858) is 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol is CNC(c1ccc(C)cc1)C(C)SCCCO.
What is the InChIKey of 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol?
The InChIKey is ZIVWOEQHFNQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-5-7-13(8-6-11)14(15-3)12(2)17-10-4-9-16/h5-8,12,14-16H,4,9-10H2,1-3H3.
What are the key properties of 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol?
3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)-1-(4-methylphenyl)propan-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 66126858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).