3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid

C15H21BrClNO6 — CID 2924197

IUPAC3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
SMILESCOCCNCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C13H19BrClNO2.C2H2O4/c1-10-8-11(14)13(12(15)9-10)18-6-3-4-16-5-7-17-2;3-1(4)2(5)6/h8-9,16H,3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVBKBWNMJIZBASN-UHFFFAOYSA-N
MW426.69 g/mol
LogP2.57
Rot. Bonds8

About 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid

3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid (PubChem CID 2924197) has the molecular formula C15H21BrClNO6 and a molecular weight of 426.69 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
PubChem CID2924197
Molecular FormulaC15H21BrClNO6
Molecular Weight426.69 g/mol
Exact Mass425.02
IUPAC Name3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
SMILESCOCCNCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C13H19BrClNO2.C2H2O4/c1-10-8-11(14)13(12(15)9-10)18-6-3-4-16-5-7-17-2;3-1(4)2(5)6/h8-9,16H,3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVBKBWNMJIZBASN-UHFFFAOYSA-N
XLogP2.57
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol
CID 2865543
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The IUPAC name of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid (CID 2924197) is 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid is COCCNCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The InChIKey is VBKBWNMJIZBASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2.C2H2O4/c1-10-8-11(14)13(12(15)9-10)18-6-3-4-16-5-7-17-2;3-1(4)2(5)6/h8-9,16H,3-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid has a molecular weight of 426.69 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid is sourced from PubChem (CID 2924197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).