1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol

C10H17NO — CID 89225899

IUPAC1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol
SMILESNC(O)CCCC1C=CC=CC1
InChIInChI=1S/C10H17NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5,9-10,12H,4,6-8,11H2
InChIKeyJAHIABSXOYALOX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.57
Rot. Bonds4

About 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol

1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol (PubChem CID 89225899) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol.

Molecular Properties

Compound Name1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol
PubChem CID89225899
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol
SMILESNC(O)CCCC1C=CC=CC1
InChIInChI=1S/C10H17NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5,9-10,12H,4,6-8,11H2
InChIKeyJAHIABSXOYALOX-UHFFFAOYSA-N
XLogP1.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol?
The IUPAC name of 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol (CID 89225899) is 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol.
What is the SMILES notation for 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol?
The canonical SMILES for 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol is NC(O)CCCC1C=CC=CC1.
What is the InChIKey of 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol?
The InChIKey is JAHIABSXOYALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5,9-10,12H,4,6-8,11H2.
What are the key properties of 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol?
1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol has a molecular weight of 167.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol is sourced from PubChem (CID 89225899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).