N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine

C13H27NO3S — CID 63195838

IUPACN-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCCS(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(2)14-11-13(6-8-17-9-7-13)5-4-10-18(3,15)16/h12,14H,4-11H2,1-3H3
InChIKeyUQKQATLPBKFXCV-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds7

About N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine

N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 63195838) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine
PubChem CID63195838
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCCS(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(2)14-11-13(6-8-17-9-7-13)5-4-10-18(3,15)16/h12,14H,4-11H2,1-3H3
InChIKeyUQKQATLPBKFXCV-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine (CID 63195838) is N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(CCCS(C)(=O)=O)CCOCC1.
What is the InChIKey of N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is UQKQATLPBKFXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(2)14-11-13(6-8-17-9-7-13)5-4-10-18(3,15)16/h12,14H,4-11H2,1-3H3.
What are the key properties of N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylsulfonylpropyl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 63195838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).