(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine

C14H17BrClN — CID 114227821

IUPAC(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
SMILESClc1ccc(Br)cc1NC1/C=C\CCCCC1
InChIInChI=1S/C14H17BrClN/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h4,6,8-10,12,17H,1-3,5,7H2/b6-4-
InChIKeyZUVOZENVYACGNA-XQRVVYSFSA-N
MW314.65 g/mol
LogP5.40
Rot. Bonds2

About (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine

(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine (PubChem CID 114227821) has the molecular formula C14H17BrClN and a molecular weight of 314.65 g/mol. Its IUPAC name is (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine.

Molecular Properties

Compound Name(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
PubChem CID114227821
Molecular FormulaC14H17BrClN
Molecular Weight314.65 g/mol
Exact Mass313.02
IUPAC Name(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
SMILESClc1ccc(Br)cc1NC1/C=C\CCCCC1
InChIInChI=1S/C14H17BrClN/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h4,6,8-10,12,17H,1-3,5,7H2/b6-4-
InChIKeyZUVOZENVYACGNA-XQRVVYSFSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine?
The IUPAC name of (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine (CID 114227821) is (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine.
What is the SMILES notation for (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine?
The canonical SMILES for (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine is Clc1ccc(Br)cc1NC1/C=C\CCCCC1.
What is the InChIKey of (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine?
The InChIKey is ZUVOZENVYACGNA-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H17BrClN/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h4,6,8-10,12,17H,1-3,5,7H2/b6-4-.
What are the key properties of (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine?
(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine has a molecular weight of 314.65 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine is sourced from PubChem (CID 114227821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).