2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate

C13H18BrFN2O3 — CID 175221947

IUPAC2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate
SMILESCCNCc1c(OC(C)COC(N)=O)ccc(F)c1Br
InChIInChI=1S/C13H18BrFN2O3/c1-3-17-6-9-11(5-4-10(15)12(9)14)20-8(2)7-19-13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyHZHGDWSIGZJBDG-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.56
Rot. Bonds7

About 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate

2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate (PubChem CID 175221947) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate.

Molecular Properties

Compound Name2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate
PubChem CID175221947
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate
SMILESCCNCc1c(OC(C)COC(N)=O)ccc(F)c1Br
InChIInChI=1S/C13H18BrFN2O3/c1-3-17-6-9-11(5-4-10(15)12(9)14)20-8(2)7-19-13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyHZHGDWSIGZJBDG-UHFFFAOYSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
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CID 83902067
2-(4-bromo-2-fluorophenoxy)-N-ethylpropan-1-amine
CID 62486029
[(2R)-2-(2-fluoro-4-methylphenoxy)propyl] (2S)-2-amino-3-methylbutanoate
CID 90121372
N-[(2-butan-2-yloxynaphthalen-1-yl)methyl]ethanamine
CID 43505535
2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]propanamide
CID 79891642
2-[2-(ethylaminomethyl)-4-fluorophenoxy]butanamide
CID 107695506
1-(2-bromo-3,6-difluorophenyl)propan-2-amine
CID 127010991
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
2-(2-bromo-4-chlorophenoxy)-N-ethylpropan-1-amine
CID 62459615
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate?
The IUPAC name of 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate (CID 175221947) is 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate.
What is the SMILES notation for 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate?
The canonical SMILES for 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate is CCNCc1c(OC(C)COC(N)=O)ccc(F)c1Br.
What is the InChIKey of 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate?
The InChIKey is HZHGDWSIGZJBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-3-17-6-9-11(5-4-10(15)12(9)14)20-8(2)7-19-13(16)18/h4-5,8,17H,3,6-7H2,1-2H3,(H2,16,18).
What are the key properties of 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate?
2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate has a molecular weight of 349.20 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(ethylaminomethyl)-4-fluorophenoxy]propyl carbamate is sourced from PubChem (CID 175221947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).