6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine

C13H29NO3S — CID 103024990

IUPAC6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCCS(C)(=O)=O)CC(C)(C)OC
InChIInChI=1S/C13H29NO3S/c1-6-9-14-12(11-13(2,3)17-4)8-7-10-18(5,15)16/h12,14H,6-11H2,1-5H3
InChIKeyIHIJRCGIIAJNGN-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.99
Rot. Bonds10

About 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine

6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine (PubChem CID 103024990) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
PubChem CID103024990
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCCS(C)(=O)=O)CC(C)(C)OC
InChIInChI=1S/C13H29NO3S/c1-6-9-14-12(11-13(2,3)17-4)8-7-10-18(5,15)16/h12,14H,6-11H2,1-5H3
InChIKeyIHIJRCGIIAJNGN-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The IUPAC name of 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine (CID 103024990) is 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine.
What is the SMILES notation for 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The canonical SMILES for 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine is CCCNC(CCCS(C)(=O)=O)CC(C)(C)OC.
What is the InChIKey of 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The InChIKey is IHIJRCGIIAJNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-6-9-14-12(11-13(2,3)17-4)8-7-10-18(5,15)16/h12,14H,6-11H2,1-5H3.
What are the key properties of 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine has a molecular weight of 279.45 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine is sourced from PubChem (CID 103024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).