N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine

C14H31NO2S — CID 114201731

IUPACN-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine
SMILESCCNC(CC(C)CC(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-8-15-13(10-12(4)9-11(2)3)14(5,6)18(7,16)17/h11-13,15H,8-10H2,1-7H3
InChIKeyPJZZFIZVFXYZDI-UHFFFAOYSA-N
MW277.47 g/mol
LogP2.86
Rot. Bonds8

About N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine

N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine (PubChem CID 114201731) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine.

Molecular Properties

Compound NameN-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine
PubChem CID114201731
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC NameN-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine
SMILESCCNC(CC(C)CC(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-8-15-13(10-12(4)9-11(2)3)14(5,6)18(7,16)17/h11-13,15H,8-10H2,1-7H3
InChIKeyPJZZFIZVFXYZDI-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine
CID 115845249
N-ethyl-2,4-dimethyl-2-methylsulfonylpentan-3-amine
CID 114978377
N-ethyl-2-methyl-2-methylsulfonylhept-6-en-3-amine
CID 104987354
1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
CID 114200920
N,2,7-trimethyl-2-methylsulfonyloctan-3-amine
CID 105028788
N-ethyl-2,4-dimethyl-2-methylsulfonylhexan-3-amine
CID 105017343
1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
CID 115800160
N,2-dimethyl-2-methylsulfonylhept-5-yn-3-amine
CID 115819643
N-ethyl-3,3,6-trimethyloctan-4-amine
CID 115846245
(2,7-dimethyl-2-methylsulfonyloctan-3-yl)hydrazine
CID 105331426
N-ethyl-4,4-dimethyl-1-methylsulfonylpentan-3-amine
CID 62599846
4-methyl-N-(2-methyl-2-methylsulfonylpropyl)pentan-2-amine
CID 79551975

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine?
The IUPAC name of N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine (CID 114201731) is N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine.
What is the SMILES notation for N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine?
The canonical SMILES for N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine is CCNC(CC(C)CC(C)C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine?
The InChIKey is PJZZFIZVFXYZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-8-15-13(10-12(4)9-11(2)3)14(5,6)18(7,16)17/h11-13,15H,8-10H2,1-7H3.
What are the key properties of N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine?
N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine has a molecular weight of 277.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine is sourced from PubChem (CID 114201731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).