1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C16H27NO2S — CID 115820254

IUPAC1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccccc1CC
InChIInChI=1S/C16H27NO2S/c1-4-12-17-16(11-8-13-20(3,18)19)15-10-7-6-9-14(15)5-2/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3
InChIKeyUAUKYNWRBDUYHE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.11
Rot. Bonds9

About 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 115820254) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID115820254
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccccc1CC
InChIInChI=1S/C16H27NO2S/c1-4-12-17-16(11-8-13-20(3,18)19)15-10-7-6-9-14(15)5-2/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3
InChIKeyUAUKYNWRBDUYHE-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
3-(2-ethylphenyl)-3-(propylamino)propan-1-ol
CID 65235088
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 102803115
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(3-ethyl-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 82730810
1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 114887337
N-[1-(2-ethylphenyl)-2-propoxyethyl]propan-1-amine
CID 105008300
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
N-ethyl-1-(2-ethylphenyl)-5-methylhexan-1-amine
CID 105028868

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 115820254) is 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1ccccc1CC.
What is the InChIKey of 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is UAUKYNWRBDUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-12-17-16(11-8-13-20(3,18)19)15-10-7-6-9-14(15)5-2/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3.
What are the key properties of 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115820254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).