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

C11H23NO3S — CID 122693623

IUPACN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C11H23NO3S/c1-10(2)12-8-11(9-16(3,13)14)4-6-15-7-5-11/h10,12H,4-9H2,1-3H3
InChIKeySPXHMBZHWREDTP-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.83
Rot. Bonds5

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

N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 122693623) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine
PubChem CID122693623
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C11H23NO3S/c1-10(2)12-8-11(9-16(3,13)14)4-6-15-7-5-11/h10,12H,4-9H2,1-3H3
InChIKeySPXHMBZHWREDTP-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
CID 86769724
2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
CID 86771200
[4-(Methanesulfonylmethyl)oxan-4-yl]methanamine
CID 71757365
3-(Methylamino)-7-oxa-1lambda6-thiaspiro[3.5]nonane-1,1-dione
CID 137965660
3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
CID 86804354
4-Methyl-4-[2-[(tetrahydro-2h-pyran-4-yl)sulfonyl]ethyl]piperidine
CID 69263531
4-Methyl-4-[2-(oxan-2-ylsulfonyl)ethyl]piperidine
CID 90947247
{[4-(Methanesulfonylmethyl)oxan-4-yl]methyl}(methyl)amine
CID 139514127
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55066286
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
CID 55106737
N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine
CID 55106834
N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine
CID 55106885

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine (CID 122693623) is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(CS(C)(=O)=O)CCOCC1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is SPXHMBZHWREDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)12-8-11(9-16(3,13)14)4-6-15-7-5-11/h10,12H,4-9H2,1-3H3.
What are the key properties of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 249.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 122693623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).