N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride

C13H22ClNOS — CID 3066135

IUPACN,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride
SMILESCCN(CC)CCSc1ccc(OC)cc1.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-4-14(5-2)10-11-16-13-8-6-12(15-3)7-9-13;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyVNUCCWAMWCYQJD-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.55
Rot. Bonds7

About N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride

N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride (PubChem CID 3066135) has the molecular formula C13H22ClNOS and a molecular weight of 275.85 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride
PubChem CID3066135
Molecular FormulaC13H22ClNOS
Molecular Weight275.85 g/mol
Exact Mass275.11
IUPAC NameN,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride
SMILESCCN(CC)CCSc1ccc(OC)cc1.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-4-14(5-2)10-11-16-13-8-6-12(15-3)7-9-13;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyVNUCCWAMWCYQJD-UHFFFAOYSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride (CID 3066135) is N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride is CCN(CC)CCSc1ccc(OC)cc1.Cl.
What is the InChIKey of N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride?
The InChIKey is VNUCCWAMWCYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS.ClH/c1-4-14(5-2)10-11-16-13-8-6-12(15-3)7-9-13;/h6-9H,4-5,10-11H2,1-3H3;1H.
What are the key properties of N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride?
N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride has a molecular weight of 275.85 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 3066135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).