1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

C16H25NO2S — CID 107267051

IUPAC1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCCOc1cc(CNCC2(SC)CCC2)ccc1OC
InChIInChI=1S/C16H25NO2S/c1-4-19-15-10-13(6-7-14(15)18-2)11-17-12-16(20-3)8-5-9-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyNPBBALJPKSITRY-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.47
Rot. Bonds8

About 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (PubChem CID 107267051) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
PubChem CID107267051
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCCOc1cc(CNCC2(SC)CCC2)ccc1OC
InChIInChI=1S/C16H25NO2S/c1-4-19-15-10-13(6-7-14(15)18-2)11-17-12-16(20-3)8-5-9-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyNPBBALJPKSITRY-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267622
1-(4-ethoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266974
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
1-[1-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]cyclopropyl]-2-methylpropan-1-ol
CID 75445674
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylcyclopentan-1-amine
CID 61365376
1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528549
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 107267050
2-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 60733205
1-[[(3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78912471
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 22226486

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (CID 107267051) is 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is CCOc1cc(CNCC2(SC)CCC2)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The InChIKey is NPBBALJPKSITRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-19-15-10-13(6-7-14(15)18-2)11-17-12-16(20-3)8-5-9-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine has a molecular weight of 295.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is sourced from PubChem (CID 107267051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).