N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine

C13H19BrClNO — CID 2299265

IUPACN-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-13(2,3)16-7-4-8-17-12-6-5-10(14)9-11(12)15/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyNWEAMUAZDAECNF-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.26
Rot. Bonds5

About N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine

N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine (PubChem CID 2299265) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine
PubChem CID2299265
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-13(2,3)16-7-4-8-17-12-6-5-10(14)9-11(12)15/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyNWEAMUAZDAECNF-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.26
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 N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine (CID 2299265) is N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The InChIKey is NWEAMUAZDAECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-13(2,3)16-7-4-8-17-12-6-5-10(14)9-11(12)15/h5-6,9,16H,4,7-8H2,1-3H3.
What are the key properties of N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine?
N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine has a molecular weight of 320.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenoxy)propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 2299265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).