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

C16H23BrClNO6 — CID 2936079

IUPACN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO2.C2H2O4/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15;3-1(4)2(5)6/h4-5,10-11,17H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHYESBCIXPZTBIH-UHFFFAOYSA-N
MW440.72 g/mol
LogP3.04
Rot. Bonds9

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

N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid (PubChem CID 2936079) 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-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
PubChem CID2936079
Molecular FormulaC16H23BrClNO6
Molecular Weight440.72 g/mol
Exact Mass439.04
IUPAC NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO2.C2H2O4/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15;3-1(4)2(5)6/h4-5,10-11,17H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHYESBCIXPZTBIH-UHFFFAOYSA-N
XLogP3.04
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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

N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2184823
N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222
N-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]butan-2-amine
CID 2935926
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid (CID 2936079) is N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The InChIKey is HYESBCIXPZTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2.C2H2O4/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15;3-1(4)2(5)6/h4-5,10-11,17H,3,6-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid has a molecular weight of 440.72 g/mol, XLogP of 3.04, 9 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-2-amine;oxalic acid is sourced from PubChem (CID 2936079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).