N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine

C14H20BrF2NO2 — CID 107101494

IUPACN-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
SMILESCOCC(CNCC(C)C)Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-11(8-19-3)20-13-5-10(15)4-12(16)14(13)17/h4-5,9,11,18H,6-8H2,1-3H3
InChIKeyHKBAZQLQRNLYHY-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.37
Rot. Bonds8

About N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine

N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine (PubChem CID 107101494) has the molecular formula C14H20BrF2NO2 and a molecular weight of 352.22 g/mol. Its IUPAC name is N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
PubChem CID107101494
Molecular FormulaC14H20BrF2NO2
Molecular Weight352.22 g/mol
Exact Mass351.06
IUPAC NameN-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
SMILESCOCC(CNCC(C)C)Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-11(8-19-3)20-13-5-10(15)4-12(16)14(13)17/h4-5,9,11,18H,6-8H2,1-3H3
InChIKeyHKBAZQLQRNLYHY-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304
N-[2-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 103228528
N-[3-methoxy-2-(2-prop-2-enylphenoxy)propyl]-2-methylpropan-1-amine
CID 103228644
2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 107661071
2-(4-bromo-3-fluorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 103228797
N-[2-(2,3-dihydro-1H-inden-5-yloxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 103228429
2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
CID 107661120
2-(5-bromo-2,3-difluorophenoxy)pentanehydrazide
CID 107101957
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 83045564
3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine
CID 107097736
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716
N-[2-(1,3-benzodioxol-5-yloxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 103228067

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine (CID 107101494) is N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine is COCC(CNCC(C)C)Oc1cc(Br)cc(F)c1F.
What is the InChIKey of N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine?
The InChIKey is HKBAZQLQRNLYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-11(8-19-3)20-13-5-10(15)4-12(16)14(13)17/h4-5,9,11,18H,6-8H2,1-3H3.
What are the key properties of N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine?
N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine has a molecular weight of 352.22 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107101494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).