1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C16H25NO2S — CID 80528549

IUPAC1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCCOc1ccc(CNCC2(C)CCCS2)cc1OC
InChIInChI=1S/C16H25NO2S/c1-4-19-14-7-6-13(10-15(14)18-3)11-17-12-16(2)8-5-9-20-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyRSKLMYHADTVKEW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80528549) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80528549
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCCOc1ccc(CNCC2(C)CCCS2)cc1OC
InChIInChI=1S/C16H25NO2S/c1-4-19-14-7-6-13(10-15(14)18-3)11-17-12-16(2)8-5-9-20-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyRSKLMYHADTVKEW-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-(3-bromo-4,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528631
1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267051
1-[1-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]cyclopropyl]-2-methylpropan-1-ol
CID 75445674
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
N'-[(4-ethoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 60887964
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 80723443
1-(4-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60736257
[1-[[(3,4-dimethoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358427
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylcyclopentan-1-amine
CID 61365376
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
1-[[(3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78912471

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80528549) is 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CCOc1ccc(CNCC2(C)CCCS2)cc1OC.
What is the InChIKey of 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is RSKLMYHADTVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-19-14-7-6-13(10-15(14)18-3)11-17-12-16(2)8-5-9-20-16/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 295.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).