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

C22H28BrNO5 — CID 2934341

IUPACN-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1cc(Br)cc(C)c1OCCCCN(C)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26BrNO.C2H2O4/c1-16-13-19(21)14-17(2)20(16)23-12-8-7-11-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFMEXIUSEJONNHX-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.51
Rot. Bonds8

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

N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid (PubChem CID 2934341) has the molecular formula C22H28BrNO5 and a molecular weight of 466.37 g/mol. Its IUPAC name is N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
PubChem CID2934341
Molecular FormulaC22H28BrNO5
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC NameN-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1cc(Br)cc(C)c1OCCCCN(C)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26BrNO.C2H2O4/c1-16-13-19(21)14-17(2)20(16)23-12-8-7-11-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFMEXIUSEJONNHX-UHFFFAOYSA-N
XLogP4.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.51
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

3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2934516
N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2935170
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
CID 2182140
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504840
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 4945265
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
N-benzyl-3-(4-chloro-3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 2182131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid (CID 2934341) is N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid is Cc1cc(Br)cc(C)c1OCCCCN(C)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The InChIKey is FMEXIUSEJONNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO.C2H2O4/c1-16-13-19(21)14-17(2)20(16)23-12-8-7-11-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid has a molecular weight of 466.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).