N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine

C16H22N2O2S — CID 66349113

IUPACN-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCc2c(C)noc2C)c1
InChIInChI=1S/C16H22N2O2S/c1-12-16(13(2)20-18-12)11-21-15-6-4-5-14(9-15)10-17-7-8-19-3/h4-6,9,17H,7-8,10-11H2,1-3H3
InChIKeyVZLOYZQLXNRBDR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.32
Rot. Bonds8

About N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine

N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 66349113) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID66349113
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCc2c(C)noc2C)c1
InChIInChI=1S/C16H22N2O2S/c1-12-16(13(2)20-18-12)11-21-15-6-4-5-14(9-15)10-17-7-8-19-3/h4-6,9,17H,7-8,10-11H2,1-3H3
InChIKeyVZLOYZQLXNRBDR-UHFFFAOYSA-N
XLogP3.32
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methoxyethanamine
CID 28780758
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64664850
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404611
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]ethanol
CID 64666367
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 66349113) is N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(SCc2c(C)noc2C)c1.
What is the InChIKey of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is VZLOYZQLXNRBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-16(13(2)20-18-12)11-21-15-6-4-5-14(9-15)10-17-7-8-19-3/h4-6,9,17H,7-8,10-11H2,1-3H3.
What are the key properties of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 306.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66349113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).