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

C17H22ClNOS — CID 3063330

IUPACN-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCCCCN(C)Oc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-3-4-14-18(2)19-16-12-8-9-13-17(16)20-15-10-6-5-7-11-15;/h5-13H,3-4,14H2,1-2H3;1H
InChIKeyVRORKNMUVQZITI-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.29
Rot. Bonds7

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

N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (PubChem CID 3063330) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
PubChem CID3063330
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCCCCN(C)Oc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-3-4-14-18(2)19-16-12-8-9-13-17(16)20-15-10-6-5-7-11-15;/h5-13H,3-4,14H2,1-2H3;1H
InChIKeyVRORKNMUVQZITI-UHFFFAOYSA-N
XLogP5.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The IUPAC name of N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (CID 3063330) is N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is CCCCN(C)Oc1ccccc1Sc1ccccc1.Cl.
What is the InChIKey of N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is VRORKNMUVQZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS.ClH/c1-3-4-14-18(2)19-16-12-8-9-13-17(16)20-15-10-6-5-7-11-15;/h5-13H,3-4,14H2,1-2H3;1H.
What are the key properties of N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 3063330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).