1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid

C9H19NO4 — CID 6451974

IUPAC1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(O)CNCC(C)O
InChIInChI=1S/C6H15NO2.C3H4O2/c1-5(8)3-7-4-6(2)9;1-2-3(4)5/h5-9H,3-4H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyBLUDHWFCEYXXMK-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.41
Rot. Bonds5

About 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid

1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid (PubChem CID 6451974) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid.

Molecular Properties

Compound Name1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid
PubChem CID6451974
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(O)CNCC(C)O
InChIInChI=1S/C6H15NO2.C3H4O2/c1-5(8)3-7-4-6(2)9;1-2-3(4)5/h5-9H,3-4H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyBLUDHWFCEYXXMK-UHFFFAOYSA-N
XLogP-0.41
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid?
The IUPAC name of 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid (CID 6451974) is 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid.
What is the SMILES notation for 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid?
The canonical SMILES for 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid is C=CC(=O)O.CC(O)CNCC(C)O.
What is the InChIKey of 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid?
The InChIKey is BLUDHWFCEYXXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2.C3H4O2/c1-5(8)3-7-4-6(2)9;1-2-3(4)5/h5-9H,3-4H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid?
1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid has a molecular weight of 205.25 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropylamino)propan-2-ol;prop-2-enoic acid is sourced from PubChem (CID 6451974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).