2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride

C13H21Cl2NOS — CID 6456545

IUPAC2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCCCCOc1ccc(CSCCN)cc1Cl.Cl
InChIInChI=1S/C13H20ClNOS.ClH/c1-2-3-7-16-13-5-4-11(9-12(13)14)10-17-8-6-15;/h4-5,9H,2-3,6-8,10,15H2,1H3;1H
InChIKeyCQXLQFKKJZJEJS-UHFFFAOYSA-N
MW310.29 g/mol
LogP4.13
Rot. Bonds8

About 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride

2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 6456545) has the molecular formula C13H21Cl2NOS and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID6456545
Molecular FormulaC13H21Cl2NOS
Molecular Weight310.29 g/mol
Exact Mass309.07
IUPAC Name2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCCCCOc1ccc(CSCCN)cc1Cl.Cl
InChIInChI=1S/C13H20ClNOS.ClH/c1-2-3-7-16-13-5-4-11(9-12(13)14)10-17-8-6-15;/h4-5,9H,2-3,6-8,10,15H2,1H3;1H
InChIKeyCQXLQFKKJZJEJS-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride (CID 6456545) is 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride is CCCCOc1ccc(CSCCN)cc1Cl.Cl.
What is the InChIKey of 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is CQXLQFKKJZJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS.ClH/c1-2-3-7-16-13-5-4-11(9-12(13)14)10-17-8-6-15;/h4-5,9H,2-3,6-8,10,15H2,1H3;1H.
What are the key properties of 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 310.29 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 6456545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).