4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine

C14H29NS — CID 123710409

IUPAC4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine
SMILESCCCCC(C)CC(C)NCCC1CCS1
InChIInChI=1S/C14H29NS/c1-4-5-6-12(2)11-13(3)15-9-7-14-8-10-16-14/h12-15H,4-11H2,1-3H3
InChIKeyGBQOTRDZTPUJNM-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.08
Rot. Bonds9

About 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine

4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine (PubChem CID 123710409) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine
PubChem CID123710409
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine
SMILESCCCCC(C)CC(C)NCCC1CCS1
InChIInChI=1S/C14H29NS/c1-4-5-6-12(2)11-13(3)15-9-7-14-8-10-16-14/h12-15H,4-11H2,1-3H3
InChIKeyGBQOTRDZTPUJNM-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine?
The IUPAC name of 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine (CID 123710409) is 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine.
What is the SMILES notation for 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine?
The canonical SMILES for 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine is CCCCC(C)CC(C)NCCC1CCS1.
What is the InChIKey of 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine?
The InChIKey is GBQOTRDZTPUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-4-5-6-12(2)11-13(3)15-9-7-14-8-10-16-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine?
4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine has a molecular weight of 243.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine is sourced from PubChem (CID 123710409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).