4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid

C16H24BrNO5 — CID 2935573

IUPAC4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO.C2H2O4/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIWBMIEYBOGATAV-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.94
Rot. Bonds6

About 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid

4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (PubChem CID 2935573) has the molecular formula C16H24BrNO5 and a molecular weight of 390.27 g/mol. Its IUPAC name is 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
PubChem CID2935573
Molecular FormulaC16H24BrNO5
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Name4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO.C2H2O4/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIWBMIEYBOGATAV-UHFFFAOYSA-N
XLogP2.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (CID 2935573) is 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is Cc1cc(C)c(OCCCCN(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The InChIKey is IWBMIEYBOGATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO.C2H2O4/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid has a molecular weight of 390.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2935573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).