3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine

C12H17BrClNO — CID 2297081

IUPAC3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUWUNEDSBUNJFED-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.87
Rot. Bonds6

About 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine

3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 2297081) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID2297081
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUWUNEDSBUNJFED-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine (CID 2297081) is 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is UWUNEDSBUNJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-9(2)15-6-3-7-16-12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine?
3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 2297081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).