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

C8H15NO2 — CID 123651859

IUPAC1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol
SMILESC=CC(=CC)OCC(O)CN
InChIInChI=1S/C8H15NO2/c1-3-8(4-2)11-6-7(10)5-9/h3-4,7,10H,1,5-6,9H2,2H3
InChIKeyMRLMDUJQDKVFLE-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.41
Rot. Bonds5

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

1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol (PubChem CID 123651859) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol
PubChem CID123651859
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol
SMILESC=CC(=CC)OCC(O)CN
InChIInChI=1S/C8H15NO2/c1-3-8(4-2)11-6-7(10)5-9/h3-4,7,10H,1,5-6,9H2,2H3
InChIKeyMRLMDUJQDKVFLE-UHFFFAOYSA-N
XLogP0.41
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.41
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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Related Compounds

1-(Allyloxy)-3-aminopropan-2-ol
CID 98015
1-amino-3-[(3E)-2-bromo-5-fluorohexa-1,3,5-trien-3-yl]oxypropan-2-ol
CID 143627915
1-amino-3-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxypropan-2-ol
CID 143627970
1-Amino-3-prop-2-enoxypropan-2-ol;but-1-ene
CID 17774238
2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol
CID 89221837
1-Amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
CID 90726226
1-Amino-3-buta-1,3-dien-2-yloxypropan-2-ol
CID 126636690
2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4-dien-2-yl]oxyethanol
CID 130373264
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-3-(methylamino)propan-2-ol
CID 141820441
1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane
CID 142355286
[5-[(1Z)-buta-1,3-dienyl]-6-methyl-2,3-dihydro-1,4-dioxin-2-yl]methanamine
CID 142975018
1-Amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol
CID 143583056

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol?
The IUPAC name of 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol (CID 123651859) is 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol.
What is the SMILES notation for 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol?
The canonical SMILES for 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol is C=CC(=CC)OCC(O)CN.
What is the InChIKey of 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol?
The InChIKey is MRLMDUJQDKVFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-8(4-2)11-6-7(10)5-9/h3-4,7,10H,1,5-6,9H2,2H3.
What are the key properties of 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol?
1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol has a molecular weight of 157.21 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-penta-1,3-dien-3-yloxypropan-2-ol is sourced from PubChem (CID 123651859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).