2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine

C18H23NOS — CID 66347565

IUPAC2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SC(C)c2ccccc2)c1
InChIInChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)21-18-10-6-7-16(13-18)14-19-11-12-20-2/h3-10,13,15,19H,11-12,14H2,1-2H3
InChIKeyOKGUAECIFFBLOJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.28
Rot. Bonds8

About 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine

2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 66347565) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID66347565
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SC(C)c2ccccc2)c1
InChIInChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)21-18-10-6-7-16(13-18)14-19-11-12-20-2/h3-10,13,15,19H,11-12,14H2,1-2H3
InChIKeyOKGUAECIFFBLOJ-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.28
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-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 66349500
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine (CID 66347565) is 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine is COCCNCc1cccc(SC(C)c2ccccc2)c1.
What is the InChIKey of 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is OKGUAECIFFBLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)21-18-10-6-7-16(13-18)14-19-11-12-20-2/h3-10,13,15,19H,11-12,14H2,1-2H3.
What are the key properties of 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine?
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 301.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 66347565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).