3-ethylpentan-3-amine;4-methylbenzenesulfonic acid

C14H25NO3S — CID 173307158

IUPAC3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
SMILESCCC(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H17N.C7H8O3S/c1-4-7(8,5-2)6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyLPFKEOCBQYEKOU-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.16
Rot. Bonds4

About 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid

3-ethylpentan-3-amine;4-methylbenzenesulfonic acid (PubChem CID 173307158) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
PubChem CID173307158
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
SMILESCCC(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H17N.C7H8O3S/c1-4-7(8,5-2)6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyLPFKEOCBQYEKOU-UHFFFAOYSA-N
XLogP3.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
CID 6330410
CID 6330410
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid (CID 173307158) is 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid is CCC(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid?
The InChIKey is LPFKEOCBQYEKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C7H8O3S/c1-4-7(8,5-2)6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid?
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173307158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).