2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine

C15H25NO2S — CID 64651112

IUPAC2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine
SMILESCCCOc1ccc(C(N)CS(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H25NO2S/c1-5-10-18-13-8-6-12(7-9-13)14(16)11-19(17)15(2,3)4/h6-9,14H,5,10-11,16H2,1-4H3
InChIKeyYGPDTMOKVQVTTC-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.02
Rot. Bonds6

About 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine

2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine (PubChem CID 64651112) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine
PubChem CID64651112
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine
SMILESCCCOc1ccc(C(N)CS(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H25NO2S/c1-5-10-18-13-8-6-12(7-9-13)14(16)11-19(17)15(2,3)4/h6-9,14H,5,10-11,16H2,1-4H3
InChIKeyYGPDTMOKVQVTTC-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-ylsulfinyl-1-(4-propoxyphenyl)ethanamine
CID 64654172
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
2-tert-butylsulfinyl-1-phenylethanamine
CID 64651527
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
N',N'-dimethyl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 16784602
2-butoxy-1-(4-propoxyphenyl)ethanamine
CID 43267600
2-methyl-N-[1-(4-propoxyphenyl)propyl]propane-2-sulfinamide
CID 69247044
2,2,2-trifluoro-1-(4-propoxyphenyl)ethanamine
CID 63896619
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine?
The IUPAC name of 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine (CID 64651112) is 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine.
What is the SMILES notation for 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine?
The canonical SMILES for 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine is CCCOc1ccc(C(N)CS(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine?
The InChIKey is YGPDTMOKVQVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-10-18-13-8-6-12(7-9-13)14(16)11-19(17)15(2,3)4/h6-9,14H,5,10-11,16H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine?
2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine has a molecular weight of 283.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-1-(4-propoxyphenyl)ethanamine is sourced from PubChem (CID 64651112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).