N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride

C16H20ClNS — CID 3043270

IUPACN-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1ccc(SCc2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NS.ClH/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15;/h3-11,17H,2,12-13H2,1H3;1H
InChIKeyFNCXRAIIUFWVNR-UHFFFAOYSA-N
MW293.86 g/mol
LogP4.51
Rot. Bonds6

About N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride

N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride (PubChem CID 3043270) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride
PubChem CID3043270
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1ccc(SCc2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NS.ClH/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15;/h3-11,17H,2,12-13H2,1H3;1H
InChIKeyFNCXRAIIUFWVNR-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride (CID 3043270) is N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride is CCNCc1ccc(SCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride?
The InChIKey is FNCXRAIIUFWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS.ClH/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15;/h3-11,17H,2,12-13H2,1H3;1H.
What are the key properties of N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride?
N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride has a molecular weight of 293.86 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfanylphenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 3043270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).