N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine

C13H21NO3S — CID 115632638

IUPACN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCCOc1cccc(CNCCS(C)=O)c1OC
InChIInChI=1S/C13H21NO3S/c1-4-17-12-7-5-6-11(13(12)16-2)10-14-8-9-18(3)15/h5-7,14H,4,8-10H2,1-3H3
InChIKeyPDWPZRFZKMIVRT-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.56
Rot. Bonds8

About N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine

N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632638) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632638
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCCOc1cccc(CNCCS(C)=O)c1OC
InChIInChI=1S/C13H21NO3S/c1-4-17-12-7-5-6-11(13(12)16-2)10-14-8-9-18(3)15/h5-7,14H,4,8-10H2,1-3H3
InChIKeyPDWPZRFZKMIVRT-UHFFFAOYSA-N
XLogP1.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine 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

N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
N-[(3-ethoxy-2-methoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220481
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
2-[2-[(3-ethoxy-2-methoxyphenyl)methylamino]ethoxy]ethanol
CID 43220976
1-(3-ethoxy-2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43221014
1-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43221626
2-(2,2-difluoroethoxy)-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 103080982
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[(3-ethoxy-2-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353060
N-[(3-ethoxy-2-methoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592078
2-[(3-ethoxy-2-methoxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 35605521

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine (CID 115632638) is N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine is CCOc1cccc(CNCCS(C)=O)c1OC.
What is the InChIKey of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is PDWPZRFZKMIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-17-12-7-5-6-11(13(12)16-2)10-14-8-9-18(3)15/h5-7,14H,4,8-10H2,1-3H3.
What are the key properties of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 271.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).