N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine

C12H19NO2S — CID 115632611

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(C)cc1CNCCS(C)=O
InChIInChI=1S/C12H19NO2S/c1-10-4-5-12(15-2)11(8-10)9-13-6-7-16(3)14/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyZWXULHUSZPVXMD-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.47
Rot. Bonds6

About N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine

N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632611) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632611
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(C)cc1CNCCS(C)=O
InChIInChI=1S/C12H19NO2S/c1-10-4-5-12(15-2)11(8-10)9-13-6-7-16(3)14/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyZWXULHUSZPVXMD-UHFFFAOYSA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N-[(2-methoxy-5-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588261
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
N-[(2-methoxy-5-methylphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43406710
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine (CID 115632611) is N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine is COc1ccc(C)cc1CNCCS(C)=O.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is ZWXULHUSZPVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-4-5-12(15-2)11(8-10)9-13-6-7-16(3)14/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine?
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 241.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).