4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

C17H25NO2S — CID 115987090

IUPAC4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CN(C)C(C)CSC)c1
InChIInChI=1S/C17H25NO2S/c1-14(13-21-4)18(2)12-16-11-17(20-3)9-8-15(16)7-5-6-10-19/h8-9,11,14,19H,6,10,12-13H2,1-4H3
InChIKeyVYBKUJPKRFKOTN-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.61
Rot. Bonds7

About 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 115987090) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID115987090
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CN(C)C(C)CSC)c1
InChIInChI=1S/C17H25NO2S/c1-14(13-21-4)18(2)12-16-11-17(20-3)9-8-15(16)7-5-6-10-19/h8-9,11,14,19H,6,10,12-13H2,1-4H3
InChIKeyVYBKUJPKRFKOTN-UHFFFAOYSA-N
XLogP2.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-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

Related Compounds

4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
CID 65325215
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79379703
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 65322757
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754558
4-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]but-3-yn-1-ol
CID 65323507
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (CID 115987090) is 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(CN(C)C(C)CSC)c1.
What is the InChIKey of 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is VYBKUJPKRFKOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14(13-21-4)18(2)12-16-11-17(20-3)9-8-15(16)7-5-6-10-19/h8-9,11,14,19H,6,10,12-13H2,1-4H3.
What are the key properties of 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 307.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 115987090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).