N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine

C17H29NO2S — CID 64651289

IUPACN-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)CC)c1ccc(OCC)cc1
InChIInChI=1S/C17H29NO2S/c1-5-12-18-17(13-21(19)14(4)6-2)15-8-10-16(11-9-15)20-7-3/h8-11,14,17-18H,5-7,12-13H2,1-4H3
InChIKeyCXIBYYLYHQUEHE-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.67
Rot. Bonds10

About N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine

N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine (PubChem CID 64651289) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
PubChem CID64651289
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)CC)c1ccc(OCC)cc1
InChIInChI=1S/C17H29NO2S/c1-5-12-18-17(13-21(19)14(4)6-2)15-8-10-16(11-9-15)20-7-3/h8-11,14,17-18H,5-7,12-13H2,1-4H3
InChIKeyCXIBYYLYHQUEHE-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
CID 64652903
N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64615746
2-butan-2-ylsulfinyl-1-(4-methoxyphenyl)-N-methylethanamine
CID 64658169
N-[1-(4-methylphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656607
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651695
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
N-[1-(4-ethoxyphenyl)-2-pentan-2-yloxyethyl]propan-1-amine
CID 102981170
1-(4-ethoxyphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105140802
1-(4-ethoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849837

Frequently Asked Questions

What is the IUPAC name of N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine (CID 64651289) is N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine is CCCNC(CS(=O)C(C)CC)c1ccc(OCC)cc1.
What is the InChIKey of N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is CXIBYYLYHQUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-12-18-17(13-21(19)14(4)6-2)15-8-10-16(11-9-15)20-7-3/h8-11,14,17-18H,5-7,12-13H2,1-4H3.
What are the key properties of N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine?
N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64651289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).