1-(3-aminopropylamino)ethanesulfonic acid

C5H14N2O3S — CID 87212350

IUPAC1-(3-aminopropylamino)ethanesulfonic acid
SMILESCC(NCCCN)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-5(11(8,9)10)7-4-2-3-6/h5,7H,2-4,6H2,1H3,(H,8,9,10)
InChIKeyXFNZRRNAXSRIRP-UHFFFAOYSA-N
MW182.24 g/mol
LogP-0.84
Rot. Bonds5

About 1-(3-aminopropylamino)ethanesulfonic acid

1-(3-aminopropylamino)ethanesulfonic acid (PubChem CID 87212350) has the molecular formula C5H14N2O3S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-(3-aminopropylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3-aminopropylamino)ethanesulfonic acid
PubChem CID87212350
Molecular FormulaC5H14N2O3S
Molecular Weight182.24 g/mol
Exact Mass182.07
IUPAC Name1-(3-aminopropylamino)ethanesulfonic acid
SMILESCC(NCCCN)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-5(11(8,9)10)7-4-2-3-6/h5,7H,2-4,6H2,1H3,(H,8,9,10)
InChIKeyXFNZRRNAXSRIRP-UHFFFAOYSA-N
XLogP-0.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-0.84
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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Related Compounds

1-(butylamino)ethanesulfonic acid
CID 88671365
butane-1,4-diamine;methanesulfonic acid
CID 160759082
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N'-(1-aminoethyl)butane-1,4-diamine
CID 21119792
N'-propan-2-yloctane-1,8-diamine
CID 138605826
N'-(5-methylhexan-2-yl)propane-1,3-diamine
CID 60889893
(2S)-2-(3-aminopropylamino)-3-methylbutanamide;hydrochloride
CID 171647987
sodium 1-(2-aminoethylamino)ethanesulfonate
CID 23713918
13-aminotridecane-2-sulfonic acid
CID 142636781
N-(3-aminopropyl)-3-methylbutanamide
CID 23588483
CID 158321019
CID 158321019

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropylamino)ethanesulfonic acid?
The IUPAC name of 1-(3-aminopropylamino)ethanesulfonic acid (CID 87212350) is 1-(3-aminopropylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(3-aminopropylamino)ethanesulfonic acid?
The canonical SMILES for 1-(3-aminopropylamino)ethanesulfonic acid is CC(NCCCN)S(=O)(=O)O.
What is the InChIKey of 1-(3-aminopropylamino)ethanesulfonic acid?
The InChIKey is XFNZRRNAXSRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c1-5(11(8,9)10)7-4-2-3-6/h5,7H,2-4,6H2,1H3,(H,8,9,10).
What are the key properties of 1-(3-aminopropylamino)ethanesulfonic acid?
1-(3-aminopropylamino)ethanesulfonic acid has a molecular weight of 182.24 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)ethanesulfonic acid is sourced from PubChem (CID 87212350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).