4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid

C15H21BrClNO5 — CID 2922992

IUPAC4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid
SMILESCC(C)NCCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H19BrClNO.C2H2O4/c1-10(2)16-7-3-4-8-17-13-6-5-11(14)9-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGQXUBZLWOYWDMB-UHFFFAOYSA-N
MW410.69 g/mol
LogP3.42
Rot. Bonds7

About 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid

4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid (PubChem CID 2922992) has the molecular formula C15H21BrClNO5 and a molecular weight of 410.69 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid
PubChem CID2922992
Molecular FormulaC15H21BrClNO5
Molecular Weight410.69 g/mol
Exact Mass409.03
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid
SMILESCC(C)NCCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H19BrClNO.C2H2O4/c1-10(2)16-7-3-4-8-17-13-6-5-11(14)9-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGQXUBZLWOYWDMB-UHFFFAOYSA-N
XLogP3.42
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid (CID 2922992) is 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid is CC(C)NCCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid?
The InChIKey is GQXUBZLWOYWDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO.C2H2O4/c1-10(2)16-7-3-4-8-17-13-6-5-11(14)9-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid?
4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid has a molecular weight of 410.69 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2922992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).