2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride

C13H22ClNOS — CID 2842476

IUPAC2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCCCCOc1ccc(CSCCN)cc1.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-2-3-9-15-13-6-4-12(5-7-13)11-16-10-8-14;/h4-7H,2-3,8-11,14H2,1H3;1H
InChIKeyUHGDOSBPWMMKIG-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.48
Rot. Bonds8

About 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride

2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 2842476) has the molecular formula C13H22ClNOS and a molecular weight of 275.85 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID2842476
Molecular FormulaC13H22ClNOS
Molecular Weight275.85 g/mol
Exact Mass275.11
IUPAC Name2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCCCCOc1ccc(CSCCN)cc1.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-2-3-9-15-13-6-4-12(5-7-13)11-16-10-8-14;/h4-7H,2-3,8-11,14H2,1H3;1H
InChIKeyUHGDOSBPWMMKIG-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.48
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

4-Ethoxy-alpha-methylbenzeneethanamine
CID 125379
1-(4-Propoxyphenyl)propan-2-amine
CID 3027265
(3-Phenylsulfanyl-propyl)-(2-p-tolyloxy-ethyl)-amine
CID 10638052
2-(4-Ethoxyphenyl)ethan-1-amine
CID 143354
1-(4-Butoxyphenyl)propan-2-amine
CID 21341306
(+/-)-2-(4''-Propoxyphenyl)thiomorpholine
CID 46233267
(+/-)-2-(4'-Butoxyphenyl)thiomorpholine
CID 46233268
2-(4-Methoxyphenyl)thiomorpholine
CID 4996817
Thioamine
CID 9838405
2-{[(4-Methoxyphenyl)(diphenyl)methyl]sulfanyl}ethan-1-amine
CID 13008994
2-(4-Methylphenoxy)ethanamine
CID 2106895
4-(Methylthiomethyl)anisole
CID 5152827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride (CID 2842476) is 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride is CCCCOc1ccc(CSCCN)cc1.Cl.
What is the InChIKey of 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is UHGDOSBPWMMKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS.ClH/c1-2-3-9-15-13-6-4-12(5-7-13)11-16-10-8-14;/h4-7H,2-3,8-11,14H2,1H3;1H.
What are the key properties of 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride?
2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 275.85 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 2842476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).