5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide

C11H17BrN2O — CID 89256490

IUPAC5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide
SMILESC=C/C(=C\C=C\Br)NC(=O)CCCCN
InChIInChI=1S/C11H17BrN2O/c1-2-10(6-5-8-12)14-11(15)7-3-4-9-13/h2,5-6,8H,1,3-4,7,9,13H2,(H,14,15)/b8-5+,10-6+
InChIKeyYOMKQDOQBKUWGC-YLDLMLGBSA-N
MW273.17 g/mol
LogP2.21
Rot. Bonds7

About 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide

5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide (PubChem CID 89256490) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide.

Molecular Properties

Compound Name5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide
PubChem CID89256490
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide
SMILESC=C/C(=C\C=C\Br)NC(=O)CCCCN
InChIInChI=1S/C11H17BrN2O/c1-2-10(6-5-8-12)14-11(15)7-3-4-9-13/h2,5-6,8H,1,3-4,7,9,13H2,(H,14,15)/b8-5+,10-6+
InChIKeyYOMKQDOQBKUWGC-YLDLMLGBSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide?
The IUPAC name of 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide (CID 89256490) is 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide.
What is the SMILES notation for 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide?
The canonical SMILES for 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide is C=C/C(=C\C=C\Br)NC(=O)CCCCN.
What is the InChIKey of 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide?
The InChIKey is YOMKQDOQBKUWGC-YLDLMLGBSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-2-10(6-5-8-12)14-11(15)7-3-4-9-13/h2,5-6,8H,1,3-4,7,9,13H2,(H,14,15)/b8-5+,10-6+.
What are the key properties of 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide?
5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide has a molecular weight of 273.17 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3E,5E)-6-bromohexa-1,3,5-trien-3-yl]pentanamide is sourced from PubChem (CID 89256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).