4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine

C13H27NO3S — CID 65333768

IUPAC4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCCOC1
InChIInChI=1S/C13H27NO3S/c1-3-8-14-13(7-5-10-18(2,15)16)12-6-4-9-17-11-12/h12-14H,3-11H2,1-2H3
InChIKeyDRQDSPKKPWFXTQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds8

About 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine

4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine (PubChem CID 65333768) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine
PubChem CID65333768
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCCOC1
InChIInChI=1S/C13H27NO3S/c1-3-8-14-13(7-5-10-18(2,15)16)12-6-4-9-17-11-12/h12-14H,3-11H2,1-2H3
InChIKeyDRQDSPKKPWFXTQ-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclooctyl-4-methylsulfonyl-N-propylbutan-1-amine
CID 80610576
1-(oxan-3-yl)-N-propyldecan-1-amine
CID 65332318
5,5,5-trifluoro-1-(oxan-3-yl)-N-propylpentan-1-amine
CID 113327066
1-(3-ethylcyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 65415766
1-(oxan-3-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 65333769
1-(oxan-3-yl)-N-propyloct-7-en-1-amine
CID 107009211
1-(3-methylcyclopentyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 65415614
3,4,4-trimethyl-1-(oxan-3-yl)-N-propylpentan-1-amine
CID 107139233
4-ethylsulfonyl-N-methyl-1-(oxan-3-yl)butan-1-amine
CID 65332408
N-ethyl-1-(oxan-3-yl)pentan-1-amine
CID 65331760
[4-methylsulfonyl-1-(oxolan-3-yl)butyl]hydrazine
CID 105229315
1-(6-bicyclo[3.1.0]hexanyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820353

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine?
The IUPAC name of 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine (CID 65333768) is 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)C1CCCOC1.
What is the InChIKey of 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine?
The InChIKey is DRQDSPKKPWFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-8-14-13(7-5-10-18(2,15)16)12-6-4-9-17-11-12/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine?
4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 65333768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).