2-(azocan-1-ylmethyl)-4-bromophenol

C14H20BrNO — CID 757597

IUPAC2-(azocan-1-ylmethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCCCCCC1
InChIInChI=1S/C14H20BrNO/c15-13-6-7-14(17)12(10-13)11-16-8-4-2-1-3-5-9-16/h6-7,10,17H,1-5,8-9,11H2
InChIKeyDOOQVUHLAZLHPI-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.92
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-4-bromophenol

2-(azocan-1-ylmethyl)-4-bromophenol (PubChem CID 757597) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-4-bromophenol
PubChem CID757597
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name2-(azocan-1-ylmethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCCCCCC1
InChIInChI=1S/C14H20BrNO/c15-13-6-7-14(17)12(10-13)11-16-8-4-2-1-3-5-9-16/h6-7,10,17H,1-5,8-9,11H2
InChIKeyDOOQVUHLAZLHPI-UHFFFAOYSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-4-bromophenol?
The IUPAC name of 2-(azocan-1-ylmethyl)-4-bromophenol (CID 757597) is 2-(azocan-1-ylmethyl)-4-bromophenol.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-4-bromophenol?
The canonical SMILES for 2-(azocan-1-ylmethyl)-4-bromophenol is Oc1ccc(Br)cc1CN1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-4-bromophenol?
The InChIKey is DOOQVUHLAZLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c15-13-6-7-14(17)12(10-13)11-16-8-4-2-1-3-5-9-16/h6-7,10,17H,1-5,8-9,11H2.
What are the key properties of 2-(azocan-1-ylmethyl)-4-bromophenol?
2-(azocan-1-ylmethyl)-4-bromophenol has a molecular weight of 298.22 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-4-bromophenol is sourced from PubChem (CID 757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).