1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol

C17H23NO3S — CID 111468543

IUPAC1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCOc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1SC
InChIInChI=1S/C17H23NO3S/c1-12-5-8-16(21-12)17(2,19)11-18-10-13-6-7-14(20-3)15(9-13)22-4/h5-9,18-19H,10-11H2,1-4H3
InChIKeyJJWZSONBNKERLO-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.32
Rot. Bonds7

About 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol

1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol (PubChem CID 111468543) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
PubChem CID111468543
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCOc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1SC
InChIInChI=1S/C17H23NO3S/c1-12-5-8-16(21-12)17(2,19)11-18-10-13-6-7-14(20-3)15(9-13)22-4/h5-9,18-19H,10-11H2,1-4H3
InChIKeyJJWZSONBNKERLO-UHFFFAOYSA-N
XLogP3.32
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468379
1-[(4-fluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468365
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111479428
1-[(3,5-difluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 109482142
1-[(2-methoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468456
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364
2-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 111468367
1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468426
N-methoxy-1-(4-methoxy-3-methylsulfanylphenyl)methanamine
CID 117304519
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methoxy-4-methylbenzamide
CID 111481052
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111664161

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The IUPAC name of 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol (CID 111468543) is 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The canonical SMILES for 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol is COc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1SC.
What is the InChIKey of 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The InChIKey is JJWZSONBNKERLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-5-8-16(21-12)17(2,19)11-18-10-13-6-7-14(20-3)15(9-13)22-4/h5-9,18-19H,10-11H2,1-4H3.
What are the key properties of 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol has a molecular weight of 321.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol is sourced from PubChem (CID 111468543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).