5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid

C19H30BrNO5 — CID 3039007

IUPAC5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid
SMILESCCN(CCCCCBr)CCOc1c(C)cccc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H28BrNO.C2H2O4/c1-4-19(12-7-5-6-11-18)13-14-20-17-15(2)9-8-10-16(17)3;3-1(4)2(5)6/h8-10H,4-7,11-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDKPHQPOYNSZPEV-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.72
Rot. Bonds10

About 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid

5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid (PubChem CID 3039007) has the molecular formula C19H30BrNO5 and a molecular weight of 432.36 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid.

Molecular Properties

Compound Name5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid
PubChem CID3039007
Molecular FormulaC19H30BrNO5
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid
SMILESCCN(CCCCCBr)CCOc1c(C)cccc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H28BrNO.C2H2O4/c1-4-19(12-7-5-6-11-18)13-14-20-17-15(2)9-8-10-16(17)3;3-1(4)2(5)6/h8-10H,4-7,11-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDKPHQPOYNSZPEV-UHFFFAOYSA-N
XLogP3.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine
CID 3039002
2-(2,6-dimethylphenoxy)-N,N-diethylethanamine;hydrobromide
CID 3052735
1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one
CID 21331744
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
2-decoxy-1,3-dimethylbenzene
CID 83057478
(E)-1-[4-[2-(diethylamino)ethoxy]-3,5-dimethylphenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 14695989
3-(2,6-dimethylphenoxy)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115772075
N,N-diethyl-5-(2-methylphenoxy)pentan-1-amine
CID 2058755
2-heptoxy-3-methylbenzoic acid
CID 54560597
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
3-(2,6-dimethylphenoxy)propylurea
CID 119091227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid?
The IUPAC name of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid (CID 3039007) is 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid.
What is the SMILES notation for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid?
The canonical SMILES for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid is CCN(CCCCCBr)CCOc1c(C)cccc1C.O=C(O)C(=O)O.
What is the InChIKey of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid?
The InChIKey is DKPHQPOYNSZPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO.C2H2O4/c1-4-19(12-7-5-6-11-18)13-14-20-17-15(2)9-8-10-16(17)3;3-1(4)2(5)6/h8-10H,4-7,11-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid?
5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid has a molecular weight of 432.36 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid is sourced from PubChem (CID 3039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).