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

C17H26BrNO6 — CID 2923418

IUPAC4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
SMILESCOCCCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C15H24BrNO2.C2H2O4/c1-13-12-14(16)6-7-15(13)19-11-4-3-8-17-9-5-10-18-2;3-1(4)2(5)6/h6-7,12,17H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyORTVQYFTGXPTSF-UHFFFAOYSA-N
MW420.30 g/mol
LogP2.70
Rot. Bonds10

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

4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid (PubChem CID 2923418) has the molecular formula C17H26BrNO6 and a molecular weight of 420.30 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
PubChem CID2923418
Molecular FormulaC17H26BrNO6
Molecular Weight420.30 g/mol
Exact Mass419.09
IUPAC Name4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid
SMILESCOCCCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C15H24BrNO2.C2H2O4/c1-13-12-14(16)6-7-15(13)19-11-4-3-8-17-9-5-10-18-2;3-1(4)2(5)6/h6-7,12,17H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyORTVQYFTGXPTSF-UHFFFAOYSA-N
XLogP2.70
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid (CID 2923418) is 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid is COCCCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
The InChIKey is ORTVQYFTGXPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2.C2H2O4/c1-13-12-14(16)6-7-15(13)19-11-4-3-8-17-9-5-10-18-2;3-1(4)2(5)6/h6-7,12,17H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid?
4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid has a molecular weight of 420.30 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2923418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).