N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C15H23NO2S — CID 106931174

IUPACN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCOCC2CC2)c1
InChIInChI=1S/C15H23NO2S/c1-17-8-7-16-10-14-3-2-4-15(9-14)19-12-18-11-13-5-6-13/h2-4,9,13,16H,5-8,10-12H2,1H3
InChIKeyLIQZHFNGKGWCDD-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.90
Rot. Bonds10

About N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 106931174) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID106931174
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCOCC2CC2)c1
InChIInChI=1S/C15H23NO2S/c1-17-8-7-16-10-14-3-2-4-15(9-14)19-12-18-11-13-5-6-13/h2-4,9,13,16H,5-8,10-12H2,1H3
InChIKeyLIQZHFNGKGWCDD-UHFFFAOYSA-N
XLogP2.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106931170
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63055892
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methanol
CID 106931186
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
N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 116524181
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[[3-(cyclobutylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65457089
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 66349500

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 106931174) is N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(SCOCC2CC2)c1.
What is the InChIKey of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is LIQZHFNGKGWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-17-8-7-16-10-14-3-2-4-15(9-14)19-12-18-11-13-5-6-13/h2-4,9,13,16H,5-8,10-12H2,1H3.
What are the key properties of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 281.42 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).