N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid

C15H22BrNO6 — CID 2923532

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-7-15-6-3-8-16-2;3-1(4)2(5)6/h4-5,10,15H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQLHPOPFWHWURKF-UHFFFAOYSA-N
MW392.25 g/mol
LogP1.92
Rot. Bonds8

About N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2923532) has the molecular formula C15H22BrNO6 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2923532
Molecular FormulaC15H22BrNO6
Molecular Weight392.25 g/mol
Exact Mass391.06
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-7-15-6-3-8-16-2;3-1(4)2(5)6/h4-5,10,15H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQLHPOPFWHWURKF-UHFFFAOYSA-N
XLogP1.92
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2923532) is N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOc1ccc(Br)cc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is QLHPOPFWHWURKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2.C2H2O4/c1-11-10-12(14)4-5-13(11)17-9-7-15-6-3-8-16-2;3-1(4)2(5)6/h4-5,10,15H,3,6-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 392.25 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2923532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).