N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

C16H23BrClNO6 — CID 2923127

IUPACN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO2.C2H2O4/c1-2-3-6-17-7-8-18-9-10-19-14-5-4-12(16)11-13(14)15;3-1(4)2(5)6/h4-5,11,17H,2-3,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLVNACHGJCDVTR-UHFFFAOYSA-N
MW440.72 g/mol
LogP3.04
Rot. Bonds10

About N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 2923127) has the molecular formula C16H23BrClNO6 and a molecular weight of 440.72 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID2923127
Molecular FormulaC16H23BrClNO6
Molecular Weight440.72 g/mol
Exact Mass439.04
IUPAC NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO2.C2H2O4/c1-2-3-6-17-7-8-18-9-10-19-14-5-4-12(16)11-13(14)15;3-1(4)2(5)6/h4-5,11,17H,2-3,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLVNACHGJCDVTR-UHFFFAOYSA-N
XLogP3.04
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 53.04
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

3-(2-bromo-4-chlorophenoxy)-N-(3-methoxypropyl)-1-propanamine
CID 2581608
[3-(2-Bromo-4-chlorophenoxy)propyl]isopropylamine oxalate
CID 2922589
[3-(4-Bromo-2-chlorophenoxy)propyl](2-methoxyethyl)amine oxalate
CID 2922897
[4-(4-Bromo-2-chlorophenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923184
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923968
N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
CID 2924165
2-{[3-(2-Bromo-4-chlorophenoxy)propyl]amino}ethanol ethanedioate (salt)
CID 2924434
N-{2-[2-(4-bromophenoxy)ethoxy]ethyl}-2-butanamine oxalate
CID 2934358
1-[3-(2-Bromo-4-chlorophenoxy)propyl]-3-methylpiperidine oxalate
CID 2935294
N-benzyl-3-(2-bromo-4-chlorophenoxy)-1-propanamine oxalate
CID 2935528
[3-(2-Bromo-4-chlorophenoxy)propyl]dimethylamine oxalate
CID 2935903
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}-3-methylpiperidine oxalate
CID 2935988

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (CID 2923127) is N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is CCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is FLVNACHGJCDVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2.C2H2O4/c1-2-3-6-17-7-8-18-9-10-19-14-5-4-12(16)11-13(14)15;3-1(4)2(5)6/h4-5,11,17H,2-3,6-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 440.72 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).