3,3,4-triaminobutan-2-ol

C4H13N3O — CID 87234105

IUPAC3,3,4-triaminobutan-2-ol
SMILESCC(O)C(N)(N)CN
InChIInChI=1S/C4H13N3O/c1-3(8)4(6,7)2-5/h3,8H,2,5-7H2,1H3
InChIKeyGUSRGKIDXZCYMK-UHFFFAOYSA-N
MW119.17 g/mol
LogP-2.06
Rot. Bonds2

About 3,3,4-triaminobutan-2-ol

3,3,4-triaminobutan-2-ol (PubChem CID 87234105) has the molecular formula C4H13N3O and a molecular weight of 119.17 g/mol. Its IUPAC name is 3,3,4-triaminobutan-2-ol.

Molecular Properties

Compound Name3,3,4-triaminobutan-2-ol
PubChem CID87234105
Molecular FormulaC4H13N3O
Molecular Weight119.17 g/mol
Exact Mass119.11
IUPAC Name3,3,4-triaminobutan-2-ol
SMILESCC(O)C(N)(N)CN
InChIInChI=1S/C4H13N3O/c1-3(8)4(6,7)2-5/h3,8H,2,5-7H2,1H3
InChIKeyGUSRGKIDXZCYMK-UHFFFAOYSA-N
XLogP-2.06
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 5-2.06
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4-triaminobutan-2-ol?
The IUPAC name of 3,3,4-triaminobutan-2-ol (CID 87234105) is 3,3,4-triaminobutan-2-ol.
What is the SMILES notation for 3,3,4-triaminobutan-2-ol?
The canonical SMILES for 3,3,4-triaminobutan-2-ol is CC(O)C(N)(N)CN.
What is the InChIKey of 3,3,4-triaminobutan-2-ol?
The InChIKey is GUSRGKIDXZCYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3O/c1-3(8)4(6,7)2-5/h3,8H,2,5-7H2,1H3.
What are the key properties of 3,3,4-triaminobutan-2-ol?
3,3,4-triaminobutan-2-ol has a molecular weight of 119.17 g/mol, XLogP of -2.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-triaminobutan-2-ol is sourced from PubChem (CID 87234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).