1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid

C19H28BrNO5 — CID 2943843

IUPAC1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26BrNO.C2H2O4/c1-15-14-16(18)8-9-17(15)20-13-7-6-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h8-9,14H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVNTAPBNWKZOLQS-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid

1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid (PubChem CID 2943843) has the molecular formula C19H28BrNO5 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
PubChem CID2943843
Molecular FormulaC19H28BrNO5
Molecular Weight430.34 g/mol
Exact Mass429.12
IUPAC Name1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26BrNO.C2H2O4/c1-15-14-16(18)8-9-17(15)20-13-7-6-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h8-9,14H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVNTAPBNWKZOLQS-UHFFFAOYSA-N
XLogP3.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.95
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

1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid?
The IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid (CID 2943843) is 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid.
What is the SMILES notation for 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid?
The canonical SMILES for 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid is Cc1cc(Br)ccc1OCCCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid?
The InChIKey is VNTAPBNWKZOLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO.C2H2O4/c1-15-14-16(18)8-9-17(15)20-13-7-6-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h8-9,14H,2-7,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid?
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid has a molecular weight of 430.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid is sourced from PubChem (CID 2943843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).