2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine

C13H16BrNO2 — CID 62310802

IUPAC2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
SMILESCC#CCOc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-7-17-13-11(14)8-10(5-6-15)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3
InChIKeyGVEIFEVNCOLBPF-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.36
Rot. Bonds5

About 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine

2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine (PubChem CID 62310802) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
PubChem CID62310802
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
SMILESCC#CCOc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-7-17-13-11(14)8-10(5-6-15)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3
InChIKeyGVEIFEVNCOLBPF-UHFFFAOYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
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
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
2-[3-bromo-5-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643588
2-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-5-methoxyphenyl]ethanamine
CID 60905184
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
2-[3-bromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-methoxyphenyl]ethanamine
CID 60905776

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine?
The IUPAC name of 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine (CID 62310802) is 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine is CC#CCOc1c(Br)cc(CCN)cc1OC.
What is the InChIKey of 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine?
The InChIKey is GVEIFEVNCOLBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-4-7-17-13-11(14)8-10(5-6-15)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3.
What are the key properties of 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine?
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine is sourced from PubChem (CID 62310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).