4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine

C13H17BrClNO — CID 2297533

IUPAC4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-2-7-16-8-3-4-9-17-13-6-5-11(14)10-12(13)15/h2,5-6,10,16H,1,3-4,7-9H2
InChIKeyJXOXIRKKXVUJHR-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.04
Rot. Bonds8

About 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine

4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine (PubChem CID 2297533) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine
PubChem CID2297533
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-2-7-16-8-3-4-9-17-13-6-5-11(14)10-12(13)15/h2,5-6,10,16H,1,3-4,7-9H2
InChIKeyJXOXIRKKXVUJHR-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine (CID 2297533) is 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine is C=CCNCCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine?
The InChIKey is JXOXIRKKXVUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-2-7-16-8-3-4-9-17-13-6-5-11(14)10-12(13)15/h2,5-6,10,16H,1,3-4,7-9H2.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine?
4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine has a molecular weight of 318.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 2297533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).