4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid

C16H21NO3S — CID 8599863

IUPAC4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
SMILESCN(CCCCS(=O)(=O)O)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H21NO3S/c1-17(10-4-5-11-21(18,19)20)13-14-8-9-15-6-2-3-7-16(15)12-14/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,18,19,20)
InChIKeyAEUIGDNQEDCFEU-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.94
Rot. Bonds7

About 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid

4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid (PubChem CID 8599863) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
PubChem CID8599863
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
SMILESCN(CCCCS(=O)(=O)O)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H21NO3S/c1-17(10-4-5-11-21(18,19)20)13-14-8-9-15-6-2-3-7-16(15)12-14/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,18,19,20)
InChIKeyAEUIGDNQEDCFEU-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid (CID 8599863) is 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid is CN(CCCCS(=O)(=O)O)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid?
The InChIKey is AEUIGDNQEDCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(10-4-5-11-21(18,19)20)13-14-8-9-15-6-2-3-7-16(15)12-14/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,18,19,20).
What are the key properties of 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid?
4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid has a molecular weight of 307.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 8599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).