2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine

C13H20BrNO2 — CID 83140097

IUPAC2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Oc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2/c1-10-8-12(4-5-13(10)14)17-11(2)9-15-6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyAZQZEMACZBWGKK-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.76
Rot. Bonds7

About 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine

2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 83140097) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
PubChem CID83140097
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Oc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2/c1-10-8-12(4-5-13(10)14)17-11(2)9-15-6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyAZQZEMACZBWGKK-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.76
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

N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093
2-(4-bromo-3-methylphenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83141001
N-[2-(4-bromo-3-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 83140591
1-(4-bromo-3-methylphenyl)-2-(2-methoxyethylamino)ethanol
CID 66481306
N-[2-(4-bromo-3-methylphenoxy)propyl]aniline
CID 83140021
N-(2-methoxyethyl)-2-(4-propylphenoxy)propan-1-amine
CID 62584394
3-(2-bromo-5-methoxyphenyl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 65327170
2-(2-bromo-4-methoxyphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 104708487
2-(4-butylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 115493375
2-(3,4-dimethylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62572748
N-(2-methoxyethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]propan-1-amine
CID 62571520
N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
CID 65201064

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine (CID 83140097) is 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine is COCCNCC(C)Oc1ccc(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is AZQZEMACZBWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10-8-12(4-5-13(10)14)17-11(2)9-15-6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 83140097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).