3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol

C14H23NO2S — CID 113240077

IUPAC3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(CO)SC)cc1C
InChIInChI=1S/C14H23NO2S/c1-10-7-12(5-6-13(10)17-3)8-15-11(2)14(9-16)18-4/h5-7,11,14-16H,8-9H2,1-4H3
InChIKeyMJDOZKVMJSMPLJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.21
Rot. Bonds7

About 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 113240077) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID113240077
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(CO)SC)cc1C
InChIInChI=1S/C14H23NO2S/c1-10-7-12(5-6-13(10)17-3)8-15-11(2)14(9-16)18-4/h5-7,11,14-16H,8-9H2,1-4H3
InChIKeyMJDOZKVMJSMPLJ-UHFFFAOYSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-methylphenyl)methylamino]propan-1-ol
CID 43776404
N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106161779
3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-2-methylsulfanylbutan-1-ol
CID 103785160
N-[(4-methoxy-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691288
2-N-[(4-methoxy-3-methylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945293
2-[(4-methoxy-3-methylphenyl)methylamino]-N,N-dimethylpropanamide
CID 43778166
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111455101
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
CID 106225233
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629
N,N-diethyl-2-[(4-methoxy-3-methylphenyl)methylamino]propanamide
CID 43789807

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 113240077) is 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol is COc1ccc(CNC(C)C(CO)SC)cc1C.
What is the InChIKey of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MJDOZKVMJSMPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-7-12(5-6-13(10)17-3)8-15-11(2)14(9-16)18-4/h5-7,11,14-16H,8-9H2,1-4H3.
What are the key properties of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 113240077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).