1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol

C13H23NO2 — CID 123788932

IUPAC1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol
SMILESCCCCCN(O)CC(O)C1=CCCC=C1
InChIInChI=1S/C13H23NO2/c1-2-3-7-10-14(16)11-13(15)12-8-5-4-6-9-12/h5,8-9,13,15-16H,2-4,6-7,10-11H2,1H3
InChIKeyHUMNGUJFAJDSTM-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.51
Rot. Bonds7

About 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol

1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol (PubChem CID 123788932) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol
PubChem CID123788932
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol
SMILESCCCCCN(O)CC(O)C1=CCCC=C1
InChIInChI=1S/C13H23NO2/c1-2-3-7-10-14(16)11-13(15)12-8-5-4-6-9-12/h5,8-9,13,15-16H,2-4,6-7,10-11H2,1H3
InChIKeyHUMNGUJFAJDSTM-UHFFFAOYSA-N
XLogP2.51
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol (CID 123788932) is 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol is CCCCCN(O)CC(O)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol?
The InChIKey is HUMNGUJFAJDSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-3-7-10-14(16)11-13(15)12-8-5-4-6-9-12/h5,8-9,13,15-16H,2-4,6-7,10-11H2,1H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol?
1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol has a molecular weight of 225.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-2-[hydroxy(pentyl)amino]ethanol is sourced from PubChem (CID 123788932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).