2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine

C16H27NO3S — CID 64675735

IUPAC2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
SMILESCCCCS(=O)(=O)CC(NCC)c1cc(C)ccc1OC
InChIInChI=1S/C16H27NO3S/c1-5-7-10-21(18,19)12-15(17-6-2)14-11-13(3)8-9-16(14)20-4/h8-9,11,15,17H,5-7,10,12H2,1-4H3
InChIKeyRWNRRKYJCVRCMH-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.87
Rot. Bonds9

About 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine

2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine (PubChem CID 64675735) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
PubChem CID64675735
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
SMILESCCCCS(=O)(=O)CC(NCC)c1cc(C)ccc1OC
InChIInChI=1S/C16H27NO3S/c1-5-7-10-21(18,19)12-15(17-6-2)14-11-13(3)8-9-16(14)20-4/h8-9,11,15,17H,5-7,10,12H2,1-4H3
InChIKeyRWNRRKYJCVRCMH-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-pentylsulfonylethanamine
CID 107758540
N-ethyl-1-(2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64675860
N-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64674070
N-ethyl-1-(2-methoxy-5-methylphenyl)-4-methylpentan-1-amine
CID 43626298
N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
CID 107758671
1-(2-methoxy-5-methylphenyl)-N-propyloctan-1-amine
CID 43626415
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107759707
N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methylpentan-1-amine
CID 114874388
2-butylsulfonyl-1-(2,5-dimethoxyphenyl)ethanamine
CID 64674550
1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine
CID 114752520
N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758512

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine?
The IUPAC name of 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine (CID 64675735) is 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine.
What is the SMILES notation for 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine?
The canonical SMILES for 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine is CCCCS(=O)(=O)CC(NCC)c1cc(C)ccc1OC.
What is the InChIKey of 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine?
The InChIKey is RWNRRKYJCVRCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-7-10-21(18,19)12-15(17-6-2)14-11-13(3)8-9-16(14)20-4/h8-9,11,15,17H,5-7,10,12H2,1-4H3.
What are the key properties of 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine?
2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine has a molecular weight of 313.46 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine is sourced from PubChem (CID 64675735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).