2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine

C14H21BrFNO2 — CID 62598384

IUPAC2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine
SMILESCCOCCCNCC(C)Oc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO2/c1-3-18-8-4-7-17-10-11(2)19-14-6-5-12(15)9-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyJTXGEQKOHVNTPP-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.37
Rot. Bonds9

About 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine

2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine (PubChem CID 62598384) has the molecular formula C14H21BrFNO2 and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine
PubChem CID62598384
Molecular FormulaC14H21BrFNO2
Molecular Weight334.23 g/mol
Exact Mass333.07
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine
SMILESCCOCCCNCC(C)Oc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO2/c1-3-18-8-4-7-17-10-11(2)19-14-6-5-12(15)9-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyJTXGEQKOHVNTPP-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.37
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-(4-bromo-2-fluorophenoxy)-N-ethylpropan-1-amine
CID 62486029
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
2-(2-ethoxyphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62572264
N-(3-ethoxypropyl)-2-(2-ethylphenoxy)propan-1-amine
CID 62598795
N-(3-ethoxypropyl)-2-(4-methoxyphenoxy)propan-1-amine
CID 62571705
2-(3,4-dimethylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62572748
N-[2-(4-bromo-2-fluorophenoxy)propyl]cyclohexanamine
CID 55092968
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
2-(2-bromo-4-methoxyphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 104708487
N-(3-ethoxypropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-amine
CID 62583134
2-(4-chloro-3-ethylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62597357
2-(3-tert-butylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62597760

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine (CID 62598384) is 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine is CCOCCCNCC(C)Oc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine?
The InChIKey is JTXGEQKOHVNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2/c1-3-18-8-4-7-17-10-11(2)19-14-6-5-12(15)9-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine?
2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine has a molecular weight of 334.23 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-(3-ethoxypropyl)propan-1-amine is sourced from PubChem (CID 62598384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).