1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine

C17H29NO2S — CID 115820693

IUPAC1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine
SMILESCCCNC(CCCS(C)(=O)=O)Cc1cc(C)ccc1C
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(7-6-11-21(4,19)20)13-16-12-14(2)8-9-15(16)3/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3
InChIKeyCBAPIGWQEURVJL-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.04
Rot. Bonds9

About 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine

1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine (PubChem CID 115820693) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine
PubChem CID115820693
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine
SMILESCCCNC(CCCS(C)(=O)=O)Cc1cc(C)ccc1C
InChIInChI=1S/C17H29NO2S/c1-5-10-18-17(7-6-11-21(4,19)20)13-16-12-14(2)8-9-15(16)3/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3
InChIKeyCBAPIGWQEURVJL-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylsulfonyl-N-propyl-1-pyridin-4-ylpentan-2-amine
CID 55163915
1-(2,5-dimethylphenyl)-N-ethylpentan-2-amine
CID 61482090
1-(2,5-dimethylphenyl)-4-methyl-N-propylheptan-2-amine
CID 115845513
1-(2,5-dimethylphenyl)-N-propyl-4-thiophen-2-ylbutan-2-amine
CID 115860977
1-(5-fluoro-2-methylphenyl)-N-propylheptan-2-amine
CID 105377481
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
1-(2-methylphenyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 62473098
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
1-(2,5-dimethylphenyl)-N-ethyl-5-methoxypentan-2-amine
CID 65092524
1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine
CID 115849045
1-(2-methoxy-5-methylphenyl)-N-propyloctan-2-amine
CID 115826522
1-methylsulfonyl-N-propyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 115601465

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine (CID 115820693) is 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine is CCCNC(CCCS(C)(=O)=O)Cc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine?
The InChIKey is CBAPIGWQEURVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-10-18-17(7-6-11-21(4,19)20)13-16-12-14(2)8-9-15(16)3/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine?
1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine has a molecular weight of 311.49 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine is sourced from PubChem (CID 115820693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).