N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid

C15H27NO3S — CID 6454383

IUPACN-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid
SMILESCCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H19N.C7H8O3S/c1-6-9(7(2)3)8(4)5;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,6H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyWALRQYFNEKCLGF-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.37
Rot. Bonds4

About N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid

N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid (PubChem CID 6454383) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid
PubChem CID6454383
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC NameN-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid
SMILESCCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H19N.C7H8O3S/c1-6-9(7(2)3)8(4)5;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,6H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyWALRQYFNEKCLGF-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid (CID 6454383) is N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid is CCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid?
The InChIKey is WALRQYFNEKCLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H8O3S/c1-6-9(7(2)3)8(4)5;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,6H2,1-5H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid?
N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 301.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 6454383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).