(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol

C11H16BrNO2 — CID 99834057

IUPAC(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol
SMILESC/C=C/C[C@@H](CO)NCc1ccc(Br)o1
InChIInChI=1S/C11H16BrNO2/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h2-3,5-6,9,13-14H,4,7-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyFDBSGNPMSDIRNR-HPOULIHZSA-N
MW274.16 g/mol
LogP2.46
Rot. Bonds6

About (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol

(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol (PubChem CID 99834057) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol.

Molecular Properties

Compound Name(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol
PubChem CID99834057
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol
SMILESC/C=C/C[C@@H](CO)NCc1ccc(Br)o1
InChIInChI=1S/C11H16BrNO2/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h2-3,5-6,9,13-14H,4,7-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyFDBSGNPMSDIRNR-HPOULIHZSA-N
XLogP2.46
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol?
The IUPAC name of (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol (CID 99834057) is (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol.
What is the SMILES notation for (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol?
The canonical SMILES for (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol is C/C=C/C[C@@H](CO)NCc1ccc(Br)o1.
What is the InChIKey of (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol?
The InChIKey is FDBSGNPMSDIRNR-HPOULIHZSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h2-3,5-6,9,13-14H,4,7-8H2,1H3/b3-2+/t9-/m0/s1.
What are the key properties of (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol?
(E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol has a molecular weight of 274.16 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(5-bromofuran-2-yl)methylamino]hex-4-en-1-ol is sourced from PubChem (CID 99834057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).