2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine

C14H20BrNO2 — CID 55014516

IUPAC2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
SMILESBrc1cccc(OCCNCC2CCCCO2)c1
InChIInChI=1S/C14H20BrNO2/c15-12-4-3-6-13(10-12)18-9-7-16-11-14-5-1-2-8-17-14/h3-4,6,10,14,16H,1-2,5,7-9,11H2
InChIKeySOBQRFHUCVNMOY-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine

2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine (PubChem CID 55014516) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
PubChem CID55014516
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
SMILESBrc1cccc(OCCNCC2CCCCO2)c1
InChIInChI=1S/C14H20BrNO2/c15-12-4-3-6-13(10-12)18-9-7-16-11-14-5-1-2-8-17-14/h3-4,6,10,14,16H,1-2,5,7-9,11H2
InChIKeySOBQRFHUCVNMOY-UHFFFAOYSA-N
XLogP2.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine
CID 7394073
2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
CID 54970515
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 62598927
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689704
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119689703
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyethyl)acetamide
CID 119684520
2-(3-bromophenoxy)oxane
CID 5067264
N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55142004

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine (CID 55014516) is 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine is Brc1cccc(OCCNCC2CCCCO2)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine?
The InChIKey is SOBQRFHUCVNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-12-4-3-6-13(10-12)18-9-7-16-11-14-5-1-2-8-17-14/h3-4,6,10,14,16H,1-2,5,7-9,11H2.
What are the key properties of 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine?
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine has a molecular weight of 314.22 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 55014516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).