2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine

C12H17BrFNO2 — CID 81114019

IUPAC2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Br)c1OCCCF
InChIInChI=1S/C12H17BrFNO2/c1-16-11-8-9(3-5-15)7-10(13)12(11)17-6-2-4-14/h7-8H,2-6,15H2,1H3
InChIKeyOQOMXILIFNUPLL-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.70
Rot. Bonds7

About 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine

2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine (PubChem CID 81114019) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
PubChem CID81114019
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Br)c1OCCCF
InChIInChI=1S/C12H17BrFNO2/c1-16-11-8-9(3-5-15)7-10(13)12(11)17-6-2-4-14/h7-8H,2-6,15H2,1H3
InChIKeyOQOMXILIFNUPLL-UHFFFAOYSA-N
XLogP2.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.70
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

1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79620613
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
2-[3-bromo-5-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643588
3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62628137

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine?
The IUPAC name of 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine (CID 81114019) is 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine is COc1cc(CCN)cc(Br)c1OCCCF.
What is the InChIKey of 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine?
The InChIKey is OQOMXILIFNUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-16-11-8-9(3-5-15)7-10(13)12(11)17-6-2-4-14/h7-8H,2-6,15H2,1H3.
What are the key properties of 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine?
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine has a molecular weight of 306.18 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine is sourced from PubChem (CID 81114019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).