3-aminobutane-1,1,2-triol

C4H11NO3 — CID 87504265

IUPAC3-aminobutane-1,1,2-triol
SMILESCC(N)C(O)C(O)O
InChIInChI=1S/C4H11NO3/c1-2(5)3(6)4(7)8/h2-4,6-8H,5H2,1H3
InChIKeyNWLWTEGFENTBKI-UHFFFAOYSA-N
MW121.14 g/mol
LogP-1.99
Rot. Bonds2

About 3-aminobutane-1,1,2-triol

3-aminobutane-1,1,2-triol (PubChem CID 87504265) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 3-aminobutane-1,1,2-triol.

Molecular Properties

Compound Name3-aminobutane-1,1,2-triol
PubChem CID87504265
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name3-aminobutane-1,1,2-triol
SMILESCC(N)C(O)C(O)O
InChIInChI=1S/C4H11NO3/c1-2(5)3(6)4(7)8/h2-4,6-8H,5H2,1H3
InChIKeyNWLWTEGFENTBKI-UHFFFAOYSA-N
XLogP-1.99
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diaminopentan-3-ol
CID 88907217
1,4-diamino-2-methylpentane-1,3-diol
CID 57091383
(2S)-3-aminobutan-2-ol
CID 90804830
(2R)-3-aminobutan-2-ol
CID 141331265
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2R,3R)-3-aminobutan-2-ol;hydron
CID 173377832
1-aminoethanol;dihydrate
CID 174522772
butane-1,1,2,3,4,4-hexol
CID 5238182
(3R)-butane-2,3-diamine
CID 172719520
4-amino-1-methoxy-2-methylpentan-3-ol
CID 116502128
2,4,6,8-tetraaminononane-1,3,5,7-tetrol
CID 122503748
(2R,3R)-butane-2,3-diamine;dihydrochloride
CID 90474575

Frequently Asked Questions

What is the IUPAC name of 3-aminobutane-1,1,2-triol?
The IUPAC name of 3-aminobutane-1,1,2-triol (CID 87504265) is 3-aminobutane-1,1,2-triol.
What is the SMILES notation for 3-aminobutane-1,1,2-triol?
The canonical SMILES for 3-aminobutane-1,1,2-triol is CC(N)C(O)C(O)O.
What is the InChIKey of 3-aminobutane-1,1,2-triol?
The InChIKey is NWLWTEGFENTBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3/c1-2(5)3(6)4(7)8/h2-4,6-8H,5H2,1H3.
What are the key properties of 3-aminobutane-1,1,2-triol?
3-aminobutane-1,1,2-triol has a molecular weight of 121.14 g/mol, XLogP of -1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutane-1,1,2-triol is sourced from PubChem (CID 87504265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).