1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine

C12H25NO3S — CID 55093714

IUPAC1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1CCOCC1)CS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-3-6-13-12(10-17(2,14)15)9-11-4-7-16-8-5-11/h11-13H,3-10H2,1-2H3
InChIKeyFLCCQMBUCQRXEH-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.22
Rot. Bonds7

About 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine

1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine (PubChem CID 55093714) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine
PubChem CID55093714
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1CCOCC1)CS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-3-6-13-12(10-17(2,14)15)9-11-4-7-16-8-5-11/h11-13H,3-10H2,1-2H3
InChIKeyFLCCQMBUCQRXEH-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-1-(oxolan-3-yl)-N-propylbutan-2-amine
CID 114982647
1-(3,3-difluorocyclopentyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 114225773
5,5,5-trifluoro-1-(oxan-4-yl)-N-propylpentan-2-amine
CID 79965180
4-cyclohexyl-1-(oxan-4-yl)-N-propylbutan-2-amine
CID 115846851
1-N,1-N-diethyl-4-(oxan-4-yl)-3-N-propylbutane-1,3-diamine
CID 79092648
1-(oxan-4-yl)-4-phenyl-N-propylbutan-2-amine
CID 62600838
1-(oxan-4-yl)-N-propyl-4-pyridin-4-ylbutan-2-amine
CID 105138737
5-methylsulfonyl-N-propyl-1-(thian-4-yl)pentan-2-amine
CID 105112949
1-(3,4-difluorophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 115846981
1-(oxan-4-yl)-N-propyl-3-pyridin-2-ylpropan-2-amine
CID 62600579
2-methyl-1-(oxan-4-yl)-N-propylpropan-1-amine
CID 63935267
N-(1-cycloheptyl-2-methylsulfonylethyl)propan-1-amine
CID 105027602

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine (CID 55093714) is 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine is CCCNC(CC1CCOCC1)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine?
The InChIKey is FLCCQMBUCQRXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-6-13-12(10-17(2,14)15)9-11-4-7-16-8-5-11/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine?
1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine has a molecular weight of 263.40 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(oxan-4-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 55093714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).