N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine

C15H31NO3S — CID 106730407

IUPACN-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCS(=O)(=O)C(C)(C)C)CCOC1C
InChIInChI=1S/C15H31NO3S/c1-12(2)16-11-15(7-9-19-13(15)3)8-10-20(17,18)14(4,5)6/h12-13,16H,7-11H2,1-6H3
InChIKeyUMGLSSGUIWIOHL-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.38
Rot. Bonds6

About N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine

N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine (PubChem CID 106730407) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine
PubChem CID106730407
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC NameN-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCS(=O)(=O)C(C)(C)C)CCOC1C
InChIInChI=1S/C15H31NO3S/c1-12(2)16-11-15(7-9-19-13(15)3)8-10-20(17,18)14(4,5)6/h12-13,16H,7-11H2,1-6H3
InChIKeyUMGLSSGUIWIOHL-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine
CID 122693623
1,1-dioxo-N-(oxolan-3-ylmethyl)thian-4-amine
CID 43615101
N-(3-methyl-1,1-dioxothiolan-3-yl)oxan-4-amine
CID 43679724
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55066286
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-propan-2-yloxybutan-1-amine
CID 55083940
N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine
CID 55106544
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
N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-2-amine
CID 55106931
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine
CID 55106981
2-methoxy-N-[[3-(2-methoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
CID 55107173

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine (CID 106730407) is N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(CCS(=O)(=O)C(C)(C)C)CCOC1C.
What is the InChIKey of N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine?
The InChIKey is UMGLSSGUIWIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-12(2)16-11-15(7-9-19-13(15)3)8-10-20(17,18)14(4,5)6/h12-13,16H,7-11H2,1-6H3.
What are the key properties of N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine?
N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine has a molecular weight of 305.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-tert-butylsulfonylethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 106730407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).