2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid

C15H22BrNO6 — CID 2923218

IUPAC2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16;3-1(4)2(5)6/h4-5,10,15-16H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyLQKSPQOSWFOBGR-UHFFFAOYSA-N
MW392.25 g/mol
LogP1.65
Rot. Bonds8

About 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid

2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid (PubChem CID 2923218) has the molecular formula C15H22BrNO6 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
PubChem CID2923218
Molecular FormulaC15H22BrNO6
Molecular Weight392.25 g/mol
Exact Mass391.06
IUPAC Name2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16;3-1(4)2(5)6/h4-5,10,15-16H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyLQKSPQOSWFOBGR-UHFFFAOYSA-N
XLogP1.65
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.65
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-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
5-(4-bromo-2-methylphenoxy)-N-ethylpentan-1-amine
CID 55161142
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
CID 2922603
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid?
The IUPAC name of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid (CID 2923218) is 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid is Cc1cc(Br)ccc1OCCCCNCCO.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid?
The InChIKey is LQKSPQOSWFOBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16;3-1(4)2(5)6/h4-5,10,15-16H,2-3,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid?
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid has a molecular weight of 392.25 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid is sourced from PubChem (CID 2923218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).