1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine

C16H27NO3S — CID 107759746

IUPAC1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CS(=O)(=O)CC(C)CC
InChIInChI=1S/C16H27NO3S/c1-5-12(3)10-21(18,19)11-15-9-14(13(4)17)7-8-16(15)20-6-2/h7-9,12-13H,5-6,10-11,17H2,1-4H3
InChIKeyWCWDJZOCIAJZKY-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.07
Rot. Bonds8

About 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine

1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine (PubChem CID 107759746) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
PubChem CID107759746
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CS(=O)(=O)CC(C)CC
InChIInChI=1S/C16H27NO3S/c1-5-12(3)10-21(18,19)11-15-9-14(13(4)17)7-8-16(15)20-6-2/h7-9,12-13H,5-6,10-11,17H2,1-4H3
InChIKeyWCWDJZOCIAJZKY-UHFFFAOYSA-N
XLogP3.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
CID 107758628
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
3-(butan-2-ylsulfonylmethyl)-4-ethoxyaniline
CID 43382318
1-[4-ethoxy-3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]ethanamine
CID 81058535
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine (CID 107759746) is 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine is CCOc1ccc(C(C)N)cc1CS(=O)(=O)CC(C)CC.
What is the InChIKey of 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine?
The InChIKey is WCWDJZOCIAJZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-12(3)10-21(18,19)11-15-9-14(13(4)17)7-8-16(15)20-6-2/h7-9,12-13H,5-6,10-11,17H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine?
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine has a molecular weight of 313.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107759746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).