N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid

C18H20BrNO5 — CID 2934192

IUPACN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(Br)ccc1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO.C2H2O4/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14;3-1(4)2(5)6/h2-8,11,18H,9-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZLGIWGWCZDSIH-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.08
Rot. Bonds6

About N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid

N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid (PubChem CID 2934192) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid
PubChem CID2934192
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC NameN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(Br)ccc1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO.C2H2O4/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14;3-1(4)2(5)6/h2-8,11,18H,9-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZLGIWGWCZDSIH-UHFFFAOYSA-N
XLogP3.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.08
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

1-(3-Bromophenyl)-2-{[(2-methoxyphenyl)methyl]amino}ethan-1-ol
CID 23647926
USP25/28 inhibitor AZ1
CID 135397656
1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
2-{4-bromo-2-[(cyclohexylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 2242388
3-[5-bromo-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
CID 18986849
N-[2-[5-bromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986874
N-[2-[3,5-dibromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986895
N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986911
N-benzyl-1-(3,4-dihydro-2H-chromen-2-yl)methanamine;oxalic acid
CID 44356276
2-(4-bromo-3-methylphenoxy)-N-[(2-methoxyphenyl)methyl]acetamide
CID 1101341

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid (CID 2934192) is N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid is Cc1cc(Br)ccc1OCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid?
The InChIKey is XZLGIWGWCZDSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO.C2H2O4/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14;3-1(4)2(5)6/h2-8,11,18H,9-10,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid?
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid has a molecular weight of 410.26 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2934192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).