N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine

C17H28N2O3S — CID 75428168

IUPACN,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine
SMILESCC(NCC1(N(C)C)CCOCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H28N2O3S/c1-14(15-5-7-16(8-6-15)23(4,20)21)18-13-17(19(2)3)9-11-22-12-10-17/h5-8,14,18H,9-13H2,1-4H3
InChIKeyOLZMTMCVVXIXEB-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.85
Rot. Bonds6

About N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine

N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine (PubChem CID 75428168) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine
PubChem CID75428168
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine
SMILESCC(NCC1(N(C)C)CCOCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H28N2O3S/c1-14(15-5-7-16(8-6-15)23(4,20)21)18-13-17(19(2)3)9-11-22-12-10-17/h5-8,14,18H,9-13H2,1-4H3
InChIKeyOLZMTMCVVXIXEB-UHFFFAOYSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine?
The IUPAC name of N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine (CID 75428168) is N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine.
What is the SMILES notation for N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine?
The canonical SMILES for N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine is CC(NCC1(N(C)C)CCOCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine?
The InChIKey is OLZMTMCVVXIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-14(15-5-7-16(8-6-15)23(4,20)21)18-13-17(19(2)3)9-11-22-12-10-17/h5-8,14,18H,9-13H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine?
N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine has a molecular weight of 340.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine is sourced from PubChem (CID 75428168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).