5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine

C13H28N2O2S — CID 79068795

IUPAC5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine
SMILESCCC(C)(C(N)CCCS(C)(=O)=O)N1CCCC1
InChIInChI=1S/C13H28N2O2S/c1-4-13(2,15-9-5-6-10-15)12(14)8-7-11-18(3,16)17/h12H,4-11,14H2,1-3H3
InChIKeyLAQFJWXLNIIFHZ-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.40
Rot. Bonds7

About 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine

5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine (PubChem CID 79068795) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine.

Molecular Properties

Compound Name5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine
PubChem CID79068795
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine
SMILESCCC(C)(C(N)CCCS(C)(=O)=O)N1CCCC1
InChIInChI=1S/C13H28N2O2S/c1-4-13(2,15-9-5-6-10-15)12(14)8-7-11-18(3,16)17/h12H,4-11,14H2,1-3H3
InChIKeyLAQFJWXLNIIFHZ-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol
CID 79056525
N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine
CID 79059543
5-methyl-5-pyrrolidin-1-ylhept-1-yn-4-amine
CID 79069114
5-methyl-1-(oxolan-2-yl)-5-piperidin-1-ylheptan-4-amine
CID 79065672
2-methyl-6-methylsulfonyl-N-propyl-2-pyrrolidin-1-ylhexan-3-amine
CID 79045743
3-methyl-3-morpholin-4-ylnonan-4-amine
CID 79065779
1-cyclopropyl-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 79064843
2,2,4-trimethyl-4-piperidin-1-ylhexan-3-amine
CID 79064997
3-methyl-3-pyrrolidin-1-yl-1-thiophen-2-ylpentan-2-amine
CID 79068401
ethyl 2-amino-3-methyl-3-piperidin-1-ylpentanoate
CID 102538625
3-ethyl-3-pyrrolidin-1-ylnonan-4-amine
CID 79068146
(3-methyl-3-piperidin-1-yloctan-4-yl)hydrazine
CID 105241246

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine?
The IUPAC name of 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine (CID 79068795) is 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine.
What is the SMILES notation for 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine?
The canonical SMILES for 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine is CCC(C)(C(N)CCCS(C)(=O)=O)N1CCCC1.
What is the InChIKey of 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine?
The InChIKey is LAQFJWXLNIIFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-4-13(2,15-9-5-6-10-15)12(14)8-7-11-18(3,16)17/h12H,4-11,14H2,1-3H3.
What are the key properties of 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine?
5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine has a molecular weight of 276.45 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-methylsulfonyl-5-pyrrolidin-1-ylheptan-4-amine is sourced from PubChem (CID 79068795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).