N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride

C17H22ClNOS — CID 3046511

IUPACN-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-18-13-7-8-14-19-16-11-5-6-12-17(16)20-15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyXPLVXEQZIWNMJF-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.64
Rot. Bonds8

About N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride

N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (PubChem CID 3046511) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
PubChem CID3046511
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-18-13-7-8-14-19-16-11-5-6-12-17(16)20-15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyXPLVXEQZIWNMJF-UHFFFAOYSA-N
XLogP4.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.64
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 N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The IUPAC name of N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (CID 3046511) is N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is CNCCCCOc1ccccc1Sc1ccccc1.Cl.
What is the InChIKey of N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is XPLVXEQZIWNMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS.ClH/c1-18-13-7-8-14-19-16-11-5-6-12-17(16)20-15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H.
What are the key properties of N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 3046511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).