1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol

C7H13NO2 — CID 126636690

IUPAC1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol
SMILESC=CC(=C)OCC(O)CN
InChIInChI=1S/C7H13NO2/c1-3-6(2)10-5-7(9)4-8/h3,7,9H,1-2,4-5,8H2
InChIKeyRSPAYCSSWWWDOC-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.02
Rot. Bonds5

About 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol

1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol (PubChem CID 126636690) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol
PubChem CID126636690
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol
SMILESC=CC(=C)OCC(O)CN
InChIInChI=1S/C7H13NO2/c1-3-6(2)10-5-7(9)4-8/h3,7,9H,1-2,4-5,8H2
InChIKeyRSPAYCSSWWWDOC-UHFFFAOYSA-N
XLogP0.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol?
The IUPAC name of 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol (CID 126636690) is 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol.
What is the SMILES notation for 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol?
The canonical SMILES for 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol is C=CC(=C)OCC(O)CN.
What is the InChIKey of 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol?
The InChIKey is RSPAYCSSWWWDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-6(2)10-5-7(9)4-8/h3,7,9H,1-2,4-5,8H2.
What are the key properties of 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol?
1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol has a molecular weight of 143.19 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-buta-1,3-dien-2-yloxypropan-2-ol is sourced from PubChem (CID 126636690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).