N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine

C17H27NO2S — CID 116524181

IUPACN-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCC2CCC(C)(C)O2)c1
InChIInChI=1S/C17H27NO2S/c1-17(2)8-7-15(20-17)13-21-16-6-4-5-14(11-16)12-18-9-10-19-3/h4-6,11,15,18H,7-10,12-13H2,1-3H3
InChIKeySIWHPNFRKWDNAC-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.47
Rot. Bonds8

About N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine

N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 116524181) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID116524181
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCC2CCC(C)(C)O2)c1
InChIInChI=1S/C17H27NO2S/c1-17(2)8-7-15(20-17)13-21-16-6-4-5-14(11-16)12-18-9-10-19-3/h4-6,11,15,18H,7-10,12-13H2,1-3H3
InChIKeySIWHPNFRKWDNAC-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 79562442
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde
CID 116524155
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
CID 102901176
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methanamine
CID 116524182
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 66349500

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 116524181) is N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(SCC2CCC(C)(C)O2)c1.
What is the InChIKey of N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is SIWHPNFRKWDNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2)8-7-15(20-17)13-21-16-6-4-5-14(11-16)12-18-9-10-19-3/h4-6,11,15,18H,7-10,12-13H2,1-3H3.
What are the key properties of N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 116524181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).