4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid

C18H19NO4S — CID 21400205

IUPAC4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid
SMILESCOc1cc(N)cc2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO.C7H8O3S/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyKHFOEBFXDMCEHC-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.67
Rot. Bonds2

About 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid

4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid (PubChem CID 21400205) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid
PubChem CID21400205
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid
SMILESCOc1cc(N)cc2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO.C7H8O3S/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyKHFOEBFXDMCEHC-UHFFFAOYSA-N
XLogP3.67
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid (CID 21400205) is 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid is COc1cc(N)cc2ccccc12.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid?
The InChIKey is KHFOEBFXDMCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C7H8O3S/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,12H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid?
4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 345.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxynaphthalen-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 21400205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).