N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine

C15H24BrNO2 — CID 2934561

IUPACN-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOCCOc1ccc(Br)cc1C
InChIInChI=1S/C15H24BrNO2/c1-4-13(3)17-7-8-18-9-10-19-15-6-5-14(16)11-12(15)2/h5-6,11,13,17H,4,7-10H2,1-3H3
InChIKeyVTMSWKGMOQBMIO-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.54
Rot. Bonds9

About N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine

N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine (PubChem CID 2934561) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine
PubChem CID2934561
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC NameN-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOCCOc1ccc(Br)cc1C
InChIInChI=1S/C15H24BrNO2/c1-4-13(3)17-7-8-18-9-10-19-15-6-5-14(16)11-12(15)2/h5-6,11,13,17H,4,7-10H2,1-3H3
InChIKeyVTMSWKGMOQBMIO-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine 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

2-(4-bromo-2-methylphenoxy)-N-cyclopentylacetamide
CID 803345
[3-(4-Bromo-phenoxy)-propyl]-(2-p-tolyloxy-ethyl)-amine
CID 10498972
N-(5-bromo-2-isobutoxybenzyl)-2-methyl-2-propanamine hydrochloride
CID 2980736
N-[2-(benzyloxy)-5-bromobenzyl]-N-(3-ethoxypropyl)amine
CID 1814803
N-(5-bromo-2-ethoxybenzyl)-2-(morpholin-4-yl)ethanamine
CID 1817944
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-3-methoxy-1-propanamine
CID 2297958
3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)-1-propanamine
CID 2298401
N-[2-(4-bromophenoxy)ethyl]-2-methyl-2-propanamine hydrochloride
CID 2865166
2-{[4-(4-Bromo-2-methylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923218
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
CID 2923418
CID 2923418
[4-(4-Bromo-2-methylphenoxy)butyl](2-methoxyethyl)amine oxalate
CID 2924472

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine?
The IUPAC name of N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine (CID 2934561) is N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine.
What is the SMILES notation for N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine?
The canonical SMILES for N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine is CCC(C)NCCOCCOc1ccc(Br)cc1C.
What is the InChIKey of N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine?
The InChIKey is VTMSWKGMOQBMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-13(3)17-7-8-18-9-10-19-15-6-5-14(16)11-12(15)2/h5-6,11,13,17H,4,7-10H2,1-3H3.
What are the key properties of N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine?
N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine has a molecular weight of 330.27 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]butan-2-amine is sourced from PubChem (CID 2934561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).