(1S)-1-[(3S)-3-aminobutoxy]ethanol

C6H15NO2 — CID 137410384

IUPAC(1S)-1-[(3S)-3-aminobutoxy]ethanol
SMILESC[C@H](N)CCO[C@@H](C)O
InChIInChI=1S/C6H15NO2/c1-5(7)3-4-9-6(2)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m0/s1
InChIKeyJPOVRDYIJYPDFX-WDSKDSINSA-N
MW133.19 g/mol
LogP0.08
Rot. Bonds4

About (1S)-1-[(3S)-3-aminobutoxy]ethanol

(1S)-1-[(3S)-3-aminobutoxy]ethanol (PubChem CID 137410384) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-aminobutoxy]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3S)-3-aminobutoxy]ethanol
PubChem CID137410384
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name(1S)-1-[(3S)-3-aminobutoxy]ethanol
SMILESC[C@H](N)CCO[C@@H](C)O
InChIInChI=1S/C6H15NO2/c1-5(7)3-4-9-6(2)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m0/s1
InChIKeyJPOVRDYIJYPDFX-WDSKDSINSA-N
XLogP0.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-3-aminobutoxy]ethanol?
The IUPAC name of (1S)-1-[(3S)-3-aminobutoxy]ethanol (CID 137410384) is (1S)-1-[(3S)-3-aminobutoxy]ethanol.
What is the SMILES notation for (1S)-1-[(3S)-3-aminobutoxy]ethanol?
The canonical SMILES for (1S)-1-[(3S)-3-aminobutoxy]ethanol is C[C@H](N)CCO[C@@H](C)O.
What is the InChIKey of (1S)-1-[(3S)-3-aminobutoxy]ethanol?
The InChIKey is JPOVRDYIJYPDFX-WDSKDSINSA-N. The full InChI is InChI=1S/C6H15NO2/c1-5(7)3-4-9-6(2)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (1S)-1-[(3S)-3-aminobutoxy]ethanol?
(1S)-1-[(3S)-3-aminobutoxy]ethanol has a molecular weight of 133.19 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-3-aminobutoxy]ethanol is sourced from PubChem (CID 137410384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).