2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine

C16H24BrNO2 — CID 7394850

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
SMILESCC(C)c1cc(Br)ccc1OCCNC[C@H]1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-12(2)15-10-13(17)5-6-16(15)20-9-7-18-11-14-4-3-8-19-14/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyVQDDONSKHABMBD-CQSZACIVSA-N
MW342.28 g/mol
LogP3.72
Rot. Bonds7

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine

2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine (PubChem CID 7394850) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
PubChem CID7394850
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
SMILESCC(C)c1cc(Br)ccc1OCCNC[C@H]1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-12(2)15-10-13(17)5-6-16(15)20-9-7-18-11-14-4-3-8-19-14/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyVQDDONSKHABMBD-CQSZACIVSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine 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-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 115402495
N-[[(2R)-oxolan-2-yl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 2430853
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29224673
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2995705
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
1-(5-bromo-2-ethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 65157940
1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156172
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine (CID 7394850) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine is CC(C)c1cc(Br)ccc1OCCNC[C@H]1CCCO1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The InChIKey is VQDDONSKHABMBD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)15-10-13(17)5-6-16(15)20-9-7-18-11-14-4-3-8-19-14/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 7394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).