2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine

C14H31NO2S — CID 88587544

IUPAC2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine
SMILESCCCCC(C)(CC)CNCCC(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-6-8-10-14(4,7-2)12-15-11-9-13(3)18(5,16)17/h13,15H,6-12H2,1-5H3
InChIKeyQNMXPFNKGRDKRI-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.01
Rot. Bonds10

About 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine

2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine (PubChem CID 88587544) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine
PubChem CID88587544
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Name2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine
SMILESCCCCC(C)(CC)CNCCC(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-6-8-10-14(4,7-2)12-15-11-9-13(3)18(5,16)17/h13,15H,6-12H2,1-5H3
InChIKeyQNMXPFNKGRDKRI-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine?
The IUPAC name of 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine (CID 88587544) is 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine.
What is the SMILES notation for 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine?
The canonical SMILES for 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine is CCCCC(C)(CC)CNCCC(C)S(C)(=O)=O.
What is the InChIKey of 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine?
The InChIKey is QNMXPFNKGRDKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-6-8-10-14(4,7-2)12-15-11-9-13(3)18(5,16)17/h13,15H,6-12H2,1-5H3.
What are the key properties of 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine?
2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine has a molecular weight of 277.47 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-N-(3-methylsulfonylbutyl)hexan-1-amine is sourced from PubChem (CID 88587544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).