3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol

C12H17NO — CID 156531517

IUPAC3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
SMILESC=C(O)C(N)CCC1=CC=CCC=C1
InChIInChI=1S/C12H17NO/c1-10(14)12(13)9-8-11-6-4-2-3-5-7-11/h2,4-7,12,14H,1,3,8-9,13H2
InChIKeyCJRMNGRBUNGBFA-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol

3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol (PubChem CID 156531517) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol.

Molecular Properties

Compound Name3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
PubChem CID156531517
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
SMILESC=C(O)C(N)CCC1=CC=CCC=C1
InChIInChI=1S/C12H17NO/c1-10(14)12(13)9-8-11-6-4-2-3-5-7-11/h2,4-7,12,14H,1,3,8-9,13H2
InChIKeyCJRMNGRBUNGBFA-UHFFFAOYSA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?
The IUPAC name of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol (CID 156531517) is 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol.
What is the SMILES notation for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?
The canonical SMILES for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol is C=C(O)C(N)CCC1=CC=CCC=C1.
What is the InChIKey of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?
The InChIKey is CJRMNGRBUNGBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(14)12(13)9-8-11-6-4-2-3-5-7-11/h2,4-7,12,14H,1,3,8-9,13H2.
What are the key properties of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?
3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol has a molecular weight of 191.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol is sourced from PubChem (CID 156531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).