3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

C15H22BrNO5 — CID 2934516

IUPAC3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCc1cc(Br)cc(C)c1OCCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO.C2H2O4/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4;3-1(4)2(5)6/h8-9H,5-7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLBTKDTGLLYTTJW-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.55
Rot. Bonds5

About 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 2934516) has the molecular formula C15H22BrNO5 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID2934516
Molecular FormulaC15H22BrNO5
Molecular Weight376.25 g/mol
Exact Mass375.07
IUPAC Name3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCc1cc(Br)cc(C)c1OCCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO.C2H2O4/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4;3-1(4)2(5)6/h8-9H,5-7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLBTKDTGLLYTTJW-UHFFFAOYSA-N
XLogP2.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.55
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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Related Compounds

N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2934341
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
3-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N,N-dimethylpropan-1-amine
CID 114526284
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
CID 2182043
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (CID 2934516) is 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is Cc1cc(Br)cc(C)c1OCCCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is LBTKDTGLLYTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO.C2H2O4/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4;3-1(4)2(5)6/h8-9H,5-7H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 376.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2934516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).