4-aminobutyl(propyl)sulfamic acid

C7H18N2O3S — CID 21316255

IUPAC4-aminobutyl(propyl)sulfamic acid
SMILESCCCN(CCCCN)S(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-2-6-9(13(10,11)12)7-4-3-5-8/h2-8H2,1H3,(H,10,11,12)
InChIKeyCAXAGSWMBWDBKH-UHFFFAOYSA-N
MW210.30 g/mol
LogP0.24
Rot. Bonds7

About 4-aminobutyl(propyl)sulfamic acid

4-aminobutyl(propyl)sulfamic acid (PubChem CID 21316255) has the molecular formula C7H18N2O3S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-aminobutyl(propyl)sulfamic acid.

Molecular Properties

Compound Name4-aminobutyl(propyl)sulfamic acid
PubChem CID21316255
Molecular FormulaC7H18N2O3S
Molecular Weight210.30 g/mol
Exact Mass210.10
IUPAC Name4-aminobutyl(propyl)sulfamic acid
SMILESCCCN(CCCCN)S(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-2-6-9(13(10,11)12)7-4-3-5-8/h2-8H2,1H3,(H,10,11,12)
InChIKeyCAXAGSWMBWDBKH-UHFFFAOYSA-N
XLogP0.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
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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Related Compounds

bis(nonan-1-amine);sulfuric acid
CID 3055201
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144
3-amino-N-ethyl-N-propylpropane-1-sulfonamide
CID 60910344
2-[hexadecyl(sulfo)amino]ethanesulfonic acid
CID 22556426
butane-1,4-diamine;methanesulfonic acid
CID 160759082
butan-1-amine;N,N-dimethylmethanamine;sulfuric acid
CID 174720864
azane;dodecan-1-amine;sulfuric acid
CID 173110292
hydroxy(propyl)sulfamic acid
CID 54563366
4-aminobutane-1-sulfonic acid;butane
CID 172845680
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112
N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide
CID 158958284
methyl hydrogen sulfate;pentan-1-amine
CID 173267345

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl(propyl)sulfamic acid?
The IUPAC name of 4-aminobutyl(propyl)sulfamic acid (CID 21316255) is 4-aminobutyl(propyl)sulfamic acid.
What is the SMILES notation for 4-aminobutyl(propyl)sulfamic acid?
The canonical SMILES for 4-aminobutyl(propyl)sulfamic acid is CCCN(CCCCN)S(=O)(=O)O.
What is the InChIKey of 4-aminobutyl(propyl)sulfamic acid?
The InChIKey is CAXAGSWMBWDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3S/c1-2-6-9(13(10,11)12)7-4-3-5-8/h2-8H2,1H3,(H,10,11,12).
What are the key properties of 4-aminobutyl(propyl)sulfamic acid?
4-aminobutyl(propyl)sulfamic acid has a molecular weight of 210.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl(propyl)sulfamic acid is sourced from PubChem (CID 21316255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).