N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid

C17H18BrNO5 — CID 2934264

IUPACN-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid
SMILESBrc1ccccc1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16BrNO.C2H2O4/c16-14-8-4-5-9-15(14)18-11-10-17-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,17H,10-12H2;(H,3,4)(H,5,6)
InChIKeyLZDALWKMINTMTJ-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.77
Rot. Bonds6

About N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid

N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid (PubChem CID 2934264) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid
PubChem CID2934264
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC NameN-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid
SMILESBrc1ccccc1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16BrNO.C2H2O4/c16-14-8-4-5-9-15(14)18-11-10-17-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,17H,10-12H2;(H,3,4)(H,5,6)
InChIKeyLZDALWKMINTMTJ-UHFFFAOYSA-N
XLogP2.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712
N-benzyl-1-(3,4-dihydro-2H-chromen-2-yl)methanamine;oxalic acid
CID 44356276
2-(Benzylamino)-2-oxoethyl phenoxyacetate
CID 2122413
[3-(2-Bromo-4-methylphenoxy)propyl](3-methoxypropyl)amine oxalate
CID 2922530
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-2-propanamine oxalate
CID 2922674
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-2-propen-1-amine oxalate
CID 2924391
[4-(4-Bromo-2-methylphenoxy)butyl](2-methoxyethyl)amine oxalate
CID 2924472
[2-(2-Allylphenoxy)ethyl]benzylamine oxalate
CID 2933952
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine oxalate
CID 2934192

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid (CID 2934264) is N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid is Brc1ccccc1OCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid?
The InChIKey is LZDALWKMINTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO.C2H2O4/c16-14-8-4-5-9-15(14)18-11-10-17-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,17H,10-12H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid?
N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid has a molecular weight of 396.24 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-bromophenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2934264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).