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

C15H25NO2S — CID 111470685

IUPAC4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCOc1cc(CNCC(C)(C)CCO)ccc1SC
InChIInChI=1S/C15H25NO2S/c1-15(2,7-8-17)11-16-10-12-5-6-14(19-4)13(9-12)18-3/h5-6,9,16-17H,7-8,10-11H2,1-4H3
InChIKeyVXSLWZJQJLMOBK-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.92
Rot. Bonds8

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

4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 111470685) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
PubChem CID111470685
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCOc1cc(CNCC(C)(C)CCO)ccc1SC
InChIInChI=1S/C15H25NO2S/c1-15(2,7-8-17)11-16-10-12-5-6-14(19-4)13(9-12)18-3/h5-6,9,16-17H,7-8,10-11H2,1-4H3
InChIKeyVXSLWZJQJLMOBK-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119108
5-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897619
(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
CID 103884180
2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2-methylpentan-1-ol
CID 111456696
2-ethoxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 106143749
4-[[4-(2-methoxyphenyl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
CID 119138820
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011
1-[[(3-methoxy-4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 110922677
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
3,3-dimethyl-4-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 103708140
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2,6-dimethoxyphenol
CID 115359239

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol (CID 111470685) is 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol is COc1cc(CNCC(C)(C)CCO)ccc1SC.
What is the InChIKey of 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is VXSLWZJQJLMOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-15(2,7-8-17)11-16-10-12-5-6-14(19-4)13(9-12)18-3/h5-6,9,16-17H,7-8,10-11H2,1-4H3.
What are the key properties of 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol?
4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 283.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 111470685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).