(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol

C9H15NO2 — CID 143972945

IUPAC(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol
SMILESC=C/C=C(\C=C)OC[C@H](O)CN
InChIInChI=1S/C9H15NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,1-2,6-7,10H2/b9-5+/t8-/m1/s1
InChIKeyKJFXEUGODLJYLL-CBVZUMJXSA-N
MW169.22 g/mol
LogP0.58
Rot. Bonds6

About (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol

(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol (PubChem CID 143972945) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol
PubChem CID143972945
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol
SMILESC=C/C=C(\C=C)OC[C@H](O)CN
InChIInChI=1S/C9H15NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,1-2,6-7,10H2/b9-5+/t8-/m1/s1
InChIKeyKJFXEUGODLJYLL-CBVZUMJXSA-N
XLogP0.58
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.58
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'}

Analyze (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-penta-1,3-dien-3-yloxypropan-2-ol
CID 123651859
1-Amino-3-buta-1,3-dien-2-yloxypropan-2-ol
CID 126636690
[5,6-Bis(ethenyl)-2,3-dihydro-1,4-dioxin-2-yl]methanamine
CID 141774960
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 (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The IUPAC name of (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol (CID 143972945) is (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol is C=C/C=C(\C=C)OC[C@H](O)CN.
What is the InChIKey of (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol?
The InChIKey is KJFXEUGODLJYLL-CBVZUMJXSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,1-2,6-7,10H2/b9-5+/t8-/m1/s1.
What are the key properties of (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol?
(2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol has a molecular weight of 169.22 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropan-2-ol is sourced from PubChem (CID 143972945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).