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

C18H24ClNOS — CID 3046507

IUPACN,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C18H23NOS.ClH/c1-19(2)14-8-9-15-20-17-12-6-7-13-18(17)21-16-10-4-3-5-11-16;/h3-7,10-13H,8-9,14-15H2,1-2H3;1H
InChIKeyWUFLAQZQSYRUAS-UHFFFAOYSA-N
MW337.92 g/mol
LogP4.98
Rot. Bonds8

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

N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (PubChem CID 3046507) has the molecular formula C18H24ClNOS and a molecular weight of 337.92 g/mol. Its IUPAC name is N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
PubChem CID3046507
Molecular FormulaC18H24ClNOS
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC NameN,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C18H23NOS.ClH/c1-19(2)14-8-9-15-20-17-12-6-7-13-18(17)21-16-10-4-3-5-11-16;/h3-7,10-13H,8-9,14-15H2,1-2H3;1H
InChIKeyWUFLAQZQSYRUAS-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Butanamine, N-methyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046511
2-(Methyl(2-(2-(phenylthio)phenoxy)ethyl)amino)acetic acid
CID 44414119
1-Propanamine, N-methyl-3-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046509
1-Methyl-4-(4-phenylsulfanylphenoxy)piperidine;hydrochloride
CID 14400559
Propylamine, 2-(m-anisylthio)-N,N-dimethyl-, hydrochloride
CID 115414
Propylamine, 2-(o-anisylthio)-N,N-dimethyl-, hydrochloride
CID 115416
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-diethyl-
CID 3067362
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-dimethyl-, hydrochloride, (+-)-
CID 3067380
4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
CID 12660384
4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
CID 12660386
N,N-diethyl-4-[4-[4-(3-methylbut-2-enoxy)phenyl]sulfonylphenoxy]butan-1-amine
CID 177641883
N,N-dimethyl-4-[4-[4-(3-methylbut-2-enoxy)phenyl]sulfonylphenoxy]butan-1-amine
CID 177642222

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (CID 3046507) is N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is CN(C)CCCCOc1ccccc1Sc1ccccc1.Cl.
What is the InChIKey of N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is WUFLAQZQSYRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS.ClH/c1-19(2)14-8-9-15-20-17-12-6-7-13-18(17)21-16-10-4-3-5-11-16;/h3-7,10-13H,8-9,14-15H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 337.92 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 3046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).