N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid

C13H19BrN2O5 — CID 2923936

IUPACN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
SMILESCc1cc(Br)ccc1OCCNCCN.O=C(O)C(=O)O
InChIInChI=1S/C11H17BrN2O.C2H2O4/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13;3-1(4)2(5)6/h2-3,8,14H,4-7,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUWRZJKKLNLANAU-UHFFFAOYSA-N
MW363.21 g/mol
LogP0.84
Rot. Bonds6

About N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid

N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid (PubChem CID 2923936) has the molecular formula C13H19BrN2O5 and a molecular weight of 363.21 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
PubChem CID2923936
Molecular FormulaC13H19BrN2O5
Molecular Weight363.21 g/mol
Exact Mass362.05
IUPAC NameN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
SMILESCc1cc(Br)ccc1OCCNCCN.O=C(O)C(=O)O
InChIInChI=1S/C11H17BrN2O.C2H2O4/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13;3-1(4)2(5)6/h2-3,8,14H,4-7,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUWRZJKKLNLANAU-UHFFFAOYSA-N
XLogP0.84
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 50.84
H-Bond Donors ≤ 54
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-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid (CID 2923936) is N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid is Cc1cc(Br)ccc1OCCNCCN.O=C(O)C(=O)O.
What is the InChIKey of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The InChIKey is UWRZJKKLNLANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O.C2H2O4/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13;3-1(4)2(5)6/h2-3,8,14H,4-7,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid has a molecular weight of 363.21 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 2923936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).