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

C17H25BrClNO6 — CID 2923424

IUPAC4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
SMILESCOCCCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrClNO2.C2H2O4/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWITPFSZCOHWXSQ-UHFFFAOYSA-N
MW454.75 g/mol
LogP3.35
Rot. Bonds10

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

4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid (PubChem CID 2923424) has the molecular formula C17H25BrClNO6 and a molecular weight of 454.75 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
PubChem CID2923424
Molecular FormulaC17H25BrClNO6
Molecular Weight454.75 g/mol
Exact Mass453.06
IUPAC Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
SMILESCOCCCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrClNO2.C2H2O4/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWITPFSZCOHWXSQ-UHFFFAOYSA-N
XLogP3.35
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 53.35
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

CID 2299629
CID 2299629
CID 2922233
CID 2922233
CID 2922530
CID 2922530
CID 2922560
CID 2922560
CID 2923184
CID 2923184
CID 2923756
CID 2923756
CID 2924000
CID 2924000
CID 2935175
CID 2935175
CID 2935336
CID 2935336
CID 2935582
CID 2935582
CID 2949207
CID 2949207
CID 2922992
CID 2922992

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid (CID 2923424) is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid is COCCCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The InChIKey is WITPFSZCOHWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO2.C2H2O4/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid has a molecular weight of 454.75 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2923424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).