1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol

C15H25NO2S — CID 111119108

IUPAC1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1cc(CNCC(O)C(C)(C)C)ccc1SC
InChIInChI=1S/C15H25NO2S/c1-15(2,3)14(17)10-16-9-11-6-7-13(19-5)12(8-11)18-4/h6-8,14,16-17H,9-10H2,1-5H3
InChIKeyRVKVHMHEULYHRM-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.91
Rot. Bonds6

About 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol

1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol (PubChem CID 111119108) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
PubChem CID111119108
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1cc(CNCC(O)C(C)(C)C)ccc1SC
InChIInChI=1S/C15H25NO2S/c1-15(2,3)14(17)10-16-9-11-6-7-13(19-5)12(8-11)18-4/h6-8,14,16-17H,9-10H2,1-5H3
InChIKeyRVKVHMHEULYHRM-UHFFFAOYSA-N
XLogP2.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-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

(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
CID 103884180
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 111470685
2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2-methylpentan-1-ol
CID 111456696
1-[[(3-methoxy-4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 110922677
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
CID 91881553
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
2-methoxy-1-methylsulfanyl-4-propylbenzene
CID 91881478

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol (CID 111119108) is 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol is COc1cc(CNCC(O)C(C)(C)C)ccc1SC.
What is the InChIKey of 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The InChIKey is RVKVHMHEULYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-15(2,3)14(17)10-16-9-11-6-7-13(19-5)12(8-11)18-4/h6-8,14,16-17H,9-10H2,1-5H3.
What are the key properties of 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol?
1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol has a molecular weight of 283.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 111119108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).