1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol

C9H17NO2 — CID 90726226

IUPAC1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
SMILESCC=CC(=CC)OCC(O)CN
InChIInChI=1S/C9H17NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyKZZAKOZKAFECOT-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.80
Rot. Bonds5

About 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol

1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol (PubChem CID 90726226) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
PubChem CID90726226
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
SMILESCC=CC(=CC)OCC(O)CN
InChIInChI=1S/C9H17NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyKZZAKOZKAFECOT-UHFFFAOYSA-N
XLogP0.80
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.80
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-hexa-2,4-dien-3-yloxypropan-2-ol?
The IUPAC name of 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol (CID 90726226) is 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol.
What is the SMILES notation for 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol?
The canonical SMILES for 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol is CC=CC(=CC)OCC(O)CN.
What is the InChIKey of 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol?
The InChIKey is KZZAKOZKAFECOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-9(4-2)12-7-8(11)6-10/h3-5,8,11H,6-7,10H2,1-2H3.
What are the key properties of 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol?
1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol has a molecular weight of 171.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hexa-2,4-dien-3-yloxypropan-2-ol is sourced from PubChem (CID 90726226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).