2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine

C14H23NO4S — CID 115763905

IUPAC2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(OC)c(OC)cc1CNCC(C)S(C)=O
InChIInChI=1S/C14H23NO4S/c1-10(20(5)16)8-15-9-11-6-13(18-3)14(19-4)7-12(11)17-2/h6-7,10,15H,8-9H2,1-5H3
InChIKeyIWRQWQAWEYLLAT-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.57
Rot. Bonds8

About 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine

2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 115763905) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID115763905
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(OC)c(OC)cc1CNCC(C)S(C)=O
InChIInChI=1S/C14H23NO4S/c1-10(20(5)16)8-15-9-11-6-13(18-3)14(19-4)7-12(11)17-2/h6-7,10,15H,8-9H2,1-5H3
InChIKeyIWRQWQAWEYLLAT-UHFFFAOYSA-N
XLogP1.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
2-methoxy-6-[(2-methylsulfinylpropylamino)methyl]phenol
CID 115764164
1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115763988
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
N-[(5-methoxythiophen-2-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764056
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
2-[(2,4,5-trimethoxyphenyl)methylamino]acetamide
CID 16773062
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 115896106
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine (CID 115763905) is 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine is COc1cc(OC)c(OC)cc1CNCC(C)S(C)=O.
What is the InChIKey of 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is IWRQWQAWEYLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(20(5)16)8-15-9-11-6-13(18-3)14(19-4)7-12(11)17-2/h6-7,10,15H,8-9H2,1-5H3.
What are the key properties of 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine?
2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 301.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115763905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).