N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid

C21H25NO4S — CID 173369514

IUPACN-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid
SMILESCCCCNCc1ccccc1.O=S(=O)(O)c1ccc2ccccc2c1O
InChIInChI=1S/C11H17N.C10H8O4S/c1-2-3-9-12-10-11-7-5-4-6-8-11;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h4-8,12H,2-3,9-10H2,1H3;1-6,11H,(H,12,13,14)
InChIKeyCUGCNBNTDCTGRH-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.37
Rot. Bonds6

About N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid

N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid (PubChem CID 173369514) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound NameN-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid
PubChem CID173369514
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid
SMILESCCCCNCc1ccccc1.O=S(=O)(O)c1ccc2ccccc2c1O
InChIInChI=1S/C11H17N.C10H8O4S/c1-2-3-9-12-10-11-7-5-4-6-8-11;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h4-8,12H,2-3,9-10H2,1H3;1-6,11H,(H,12,13,14)
InChIKeyCUGCNBNTDCTGRH-UHFFFAOYSA-N
XLogP4.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid (CID 173369514) is N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid is CCCCNCc1ccccc1.O=S(=O)(O)c1ccc2ccccc2c1O.
What is the InChIKey of N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is CUGCNBNTDCTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C10H8O4S/c1-2-3-9-12-10-11-7-5-4-6-8-11;11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h4-8,12H,2-3,9-10H2,1H3;1-6,11H,(H,12,13,14).
What are the key properties of N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid?
N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 387.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylbutan-1-amine;1-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 173369514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).