2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine

C18H23NOS — CID 63809189

IUPAC2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(SCc2ccccc2C)cc1
InChIInChI=1S/C18H23NOS/c1-15-5-3-4-6-17(15)14-21-18-9-7-16(8-10-18)13-19-11-12-20-2/h3-10,19H,11-14H2,1-2H3
InChIKeyVSRUVEHXSRXEMX-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.02
Rot. Bonds8

About 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine

2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 63809189) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID63809189
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(SCc2ccccc2C)cc1
InChIInChI=1S/C18H23NOS/c1-15-5-3-4-6-17(15)14-21-18-9-7-16(8-10-18)13-19-11-12-20-2/h3-10,19H,11-14H2,1-2H3
InChIKeyVSRUVEHXSRXEMX-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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

2-methoxy-N-[[2-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809190
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
2-methoxy-N-[[2-(phenylsulfanylmethyl)pyrimidin-5-yl]methyl]ethanamine
CID 65143216
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[4-(methoxymethyl)phenyl]methyl]-2-(2-methylphenyl)ethanamine
CID 79032661
2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
CID 114476934
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
CID 80628187

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 63809189) is 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine is COCCNCc1ccc(SCc2ccccc2C)cc1.
What is the InChIKey of 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is VSRUVEHXSRXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-15-5-3-4-6-17(15)14-21-18-9-7-16(8-10-18)13-19-11-12-20-2/h3-10,19H,11-14H2,1-2H3.
What are the key properties of 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 301.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63809189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).