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

C15H23BrN2O5 — CID 2923994

IUPACN'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
SMILESCc1ccc(OCCCCNCCN)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21BrN2O.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-3-2-7-16-8-6-15;3-1(4)2(5)6/h4-5,10,16H,2-3,6-9,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQFXTXJVFFCHKQA-UHFFFAOYSA-N
MW391.26 g/mol
LogP1.62
Rot. Bonds8

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

N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid (PubChem CID 2923994) has the molecular formula C15H23BrN2O5 and a molecular weight of 391.26 g/mol. Its IUPAC name is N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
PubChem CID2923994
Molecular FormulaC15H23BrN2O5
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC NameN'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
SMILESCc1ccc(OCCCCNCCN)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21BrN2O.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-3-2-7-16-8-6-15;3-1(4)2(5)6/h4-5,10,16H,2-3,6-9,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQFXTXJVFFCHKQA-UHFFFAOYSA-N
XLogP1.62
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 51.62
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

4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2976608
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
CID 2922603
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid (CID 2923994) is N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid is Cc1ccc(OCCCCNCCN)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid?
The InChIKey is QFXTXJVFFCHKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-3-2-7-16-8-6-15;3-1(4)2(5)6/h4-5,10,16H,2-3,6-9,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid?
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid has a molecular weight of 391.26 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 2923994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).