[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine

C17H20ClNOS — CID 103288959

IUPAC[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCSCc2ccccc2Cl)c1
InChIInChI=1S/C17H20ClNOS/c18-17-8-2-1-6-15(17)13-21-10-4-9-20-16-7-3-5-14(11-16)12-19/h1-3,5-8,11H,4,9-10,12-13,19H2
InChIKeyCAIBJISRLZWFMM-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.50
Rot. Bonds8

About [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine

[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine (PubChem CID 103288959) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine
PubChem CID103288959
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCSCc2ccccc2Cl)c1
InChIInChI=1S/C17H20ClNOS/c18-17-8-2-1-6-15(17)13-21-10-4-9-20-16-7-3-5-14(11-16)12-19/h1-3,5-8,11H,4,9-10,12-13,19H2
InChIKeyCAIBJISRLZWFMM-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.50
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

[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
[3-[3-(2,4-dichlorophenoxy)propoxy]phenyl]methanamine
CID 43531172
[3-[2-(2-chlorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81329098
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 43531016
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
3-[3-(aminomethyl)phenoxy]-N-(2-chlorophenyl)propanamide
CID 106485193
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine (CID 103288959) is [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine is NCc1cccc(OCCCSCc2ccccc2Cl)c1.
What is the InChIKey of [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine?
The InChIKey is CAIBJISRLZWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c18-17-8-2-1-6-15(17)13-21-10-4-9-20-16-7-3-5-14(11-16)12-19/h1-3,5-8,11H,4,9-10,12-13,19H2.
What are the key properties of [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine?
[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine has a molecular weight of 321.87 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine is sourced from PubChem (CID 103288959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).