4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride

C20H28ClNO2S — CID 13372477

IUPAC4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride
SMILESCS(=O)c1cc(CCNC(C)(C)CCc2ccccc2)ccc1O.Cl
InChIInChI=1S/C20H27NO2S.ClH/c1-20(2,13-11-16-7-5-4-6-8-16)21-14-12-17-9-10-18(22)19(15-17)24(3)23;/h4-10,15,21-22H,11-14H2,1-3H3;1H
InChIKeyREOZTFKDHGUADQ-UHFFFAOYSA-N
MW381.97 g/mol
LogP4.09
Rot. Bonds8

About 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride

4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride (PubChem CID 13372477) has the molecular formula C20H28ClNO2S and a molecular weight of 381.97 g/mol. Its IUPAC name is 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride
PubChem CID13372477
Molecular FormulaC20H28ClNO2S
Molecular Weight381.97 g/mol
Exact Mass381.15
IUPAC Name4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride
SMILESCS(=O)c1cc(CCNC(C)(C)CCc2ccccc2)ccc1O.Cl
InChIInChI=1S/C20H27NO2S.ClH/c1-20(2,13-11-16-7-5-4-6-8-16)21-14-12-17-9-10-18(22)19(15-17)24(3)23;/h4-10,15,21-22H,11-14H2,1-3H3;1H
InChIKeyREOZTFKDHGUADQ-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2-methylsulfinylphenol
CID 13372399
N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369
2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanesulfonamide
CID 115690814
N-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]acetamide
CID 103822680
2-methyl-4-phenyl-N-(2-thiophen-2-ylethyl)butan-2-amine
CID 115690821
2-methyl-N-(3-methylbut-3-enyl)-4-phenylbutan-2-amine
CID 114448948
4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
CID 115621723
3-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
CID 115621741
N-butyl-2-methyl-4-(4-phenylphenyl)butan-2-amine
CID 138685115
3-[(2-methyl-4-phenylbutan-2-yl)amino]propane-1,2-diol
CID 12855751
N',N'-diethyl-N-(2-methyl-4-phenylbutan-2-yl)ethane-1,2-diamine
CID 115997324
N-(2-ethoxyethyl)-2-methyl-4-phenylbutan-2-amine
CID 113231354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride?
The IUPAC name of 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride (CID 13372477) is 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride.
What is the SMILES notation for 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride?
The canonical SMILES for 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride is CS(=O)c1cc(CCNC(C)(C)CCc2ccccc2)ccc1O.Cl.
What is the InChIKey of 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride?
The InChIKey is REOZTFKDHGUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S.ClH/c1-20(2,13-11-16-7-5-4-6-8-16)21-14-12-17-9-10-18(22)19(15-17)24(3)23;/h4-10,15,21-22H,11-14H2,1-3H3;1H.
What are the key properties of 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride?
4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride has a molecular weight of 381.97 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-2-methylsulfinylphenol;hydrochloride is sourced from PubChem (CID 13372477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).