1-(pentylamino)cyclohexa-3,5-diene-1,3-diol

C11H19NO2 — CID 67790387

IUPAC1-(pentylamino)cyclohexa-3,5-diene-1,3-diol
SMILESCCCCCNC1(O)C=CC=C(O)C1
InChIInChI=1S/C11H19NO2/c1-2-3-4-8-12-11(14)7-5-6-10(13)9-11/h5-7,12-14H,2-4,8-9H2,1H3
InChIKeyAOUZMZILMQELOJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.86
Rot. Bonds5

About 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol

1-(pentylamino)cyclohexa-3,5-diene-1,3-diol (PubChem CID 67790387) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1-(pentylamino)cyclohexa-3,5-diene-1,3-diol
PubChem CID67790387
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(pentylamino)cyclohexa-3,5-diene-1,3-diol
SMILESCCCCCNC1(O)C=CC=C(O)C1
InChIInChI=1S/C11H19NO2/c1-2-3-4-8-12-11(14)7-5-6-10(13)9-11/h5-7,12-14H,2-4,8-9H2,1H3
InChIKeyAOUZMZILMQELOJ-UHFFFAOYSA-N
XLogP1.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol (CID 67790387) is 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol is CCCCCNC1(O)C=CC=C(O)C1.
What is the InChIKey of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?
The InChIKey is AOUZMZILMQELOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-3-4-8-12-11(14)7-5-6-10(13)9-11/h5-7,12-14H,2-4,8-9H2,1H3.
What are the key properties of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?
1-(pentylamino)cyclohexa-3,5-diene-1,3-diol has a molecular weight of 197.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 67790387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).