3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol

C15H23NO2S — CID 111457428

IUPAC3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC(CCO)C2CC2)cc1SC
InChIInChI=1S/C15H23NO2S/c1-18-14-6-3-11(9-15(14)19-2)10-16-13(7-8-17)12-4-5-12/h3,6,9,12-13,16-17H,4-5,7-8,10H2,1-2H3
InChIKeyJNGAQLNBRCNJAG-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.67
Rot. Bonds8

About 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol

3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol (PubChem CID 111457428) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol
PubChem CID111457428
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC(CCO)C2CC2)cc1SC
InChIInChI=1S/C15H23NO2S/c1-18-14-6-3-11(9-15(14)19-2)10-16-13(7-8-17)12-4-5-12/h3,6,9,12-13,16-17H,4-5,7-8,10H2,1-2H3
InChIKeyJNGAQLNBRCNJAG-UHFFFAOYSA-N
XLogP2.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol
CID 111457490
3-cyclopropyl-3-[(2-methoxyphenyl)methylamino]propan-1-ol
CID 111457432
N-methoxy-1-(4-methoxy-3-methylsulfanylphenyl)methanamine
CID 117304519
[2-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-1-methylcyclopentyl]methanol
CID 111468980
[1-[[(4-methoxy-3-methylsulfanylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 111579392
3-cyclopropyl-3-(pyridin-4-ylmethylamino)propan-1-ol
CID 111457420
3-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 111457473
3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol
CID 111457534
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
4-[(1-cyclohexylpropylamino)methyl]-2-methoxyphenol
CID 62405202
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol?
The IUPAC name of 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol (CID 111457428) is 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol is COc1ccc(CNC(CCO)C2CC2)cc1SC.
What is the InChIKey of 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol?
The InChIKey is JNGAQLNBRCNJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-18-14-6-3-11(9-15(14)19-2)10-16-13(7-8-17)12-4-5-12/h3,6,9,12-13,16-17H,4-5,7-8,10H2,1-2H3.
What are the key properties of 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol?
3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol has a molecular weight of 281.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 111457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).