1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine

C16H27NO3S — CID 105022167

IUPAC1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cccc(OCC)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-6-11-17-15(16(3,4)21(5,18)19)13-9-8-10-14(12-13)20-7-2/h8-10,12,15,17H,6-7,11H2,1-5H3
InChIKeyVZXOVQIZXGTVGC-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.95
Rot. Bonds8

About 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine

1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 105022167) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID105022167
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cccc(OCC)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-6-11-17-15(16(3,4)21(5,18)19)13-9-8-10-14(12-13)20-7-2/h8-10,12,15,17H,6-7,11H2,1-5H3
InChIKeyVZXOVQIZXGTVGC-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxyphenyl)-2-(propylamino)ethanol
CID 61056607
ethyl 2-(3-ethoxyphenyl)-2-(propylamino)acetate
CID 60874093
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
[1-(3-ethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105328109
1-(3-cyclopropyloxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 114521578
1-(3-ethoxyphenyl)-N-propylheptan-1-amine
CID 63414677
2-methyl-2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991160
1-(3-ethoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 78991182
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850631
1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 63192449
1-(3-ethoxyphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 62335575
2-ethoxy-2-ethyl-1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 116760343

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine (CID 105022167) is 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1cccc(OCC)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is VZXOVQIZXGTVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-6-11-17-15(16(3,4)21(5,18)19)13-9-8-10-14(12-13)20-7-2/h8-10,12,15,17H,6-7,11H2,1-5H3.
What are the key properties of 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine?
1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 105022167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).