N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C13H18ClNO2S — CID 114865012

IUPACN-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1SC1COC1
InChIInChI=1S/C13H18ClNO2S/c1-16-5-4-15-7-10-6-11(14)2-3-13(10)18-12-8-17-9-12/h2-3,6,12,15H,4-5,7-9H2,1H3
InChIKeyBXUSXMRLNVUMCN-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds7

About N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114865012) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114865012
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1SC1COC1
InChIInChI=1S/C13H18ClNO2S/c1-16-5-4-15-7-10-6-11(14)2-3-13(10)18-12-8-17-9-12/h2-3,6,12,15H,4-5,7-9H2,1H3
InChIKeyBXUSXMRLNVUMCN-UHFFFAOYSA-N
XLogP2.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.57
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

1-[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865010
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-chloro-2-(2-methylfuran-3-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 107783189
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
1-[4-chloro-2-(oxetan-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865006
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114864663
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 114865012) is N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1SC1COC1.
What is the InChIKey of N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is BXUSXMRLNVUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-16-5-4-15-7-10-6-11(14)2-3-13(10)18-12-8-17-9-12/h2-3,6,12,15H,4-5,7-9H2,1H3.
What are the key properties of N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 287.81 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114865012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).