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

C12H19NOS — CID 60663713

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCOc1ccc(C)cc1CNCCSC
InChIInChI=1S/C12H19NOS/c1-10-4-5-12(14-2)11(8-10)9-13-6-7-15-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyHANCCQCKSDRMLZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.46
Rot. Bonds6

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

N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 60663713) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
PubChem CID60663713
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCOc1ccc(C)cc1CNCCSC
InChIInChI=1S/C12H19NOS/c1-10-4-5-12(14-2)11(8-10)9-13-6-7-15-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyHANCCQCKSDRMLZ-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.46
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

3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
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
N-[(2-methoxy-5-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588261
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
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
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 114171234

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine (CID 60663713) is N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine is COc1ccc(C)cc1CNCCSC.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is HANCCQCKSDRMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-4-5-12(14-2)11(8-10)9-13-6-7-15-3/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine?
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.46, 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-methylsulfanylethanamine is sourced from PubChem (CID 60663713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).