2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine

C13H15Br2NO2 — CID 79403408

IUPAC2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C13H15Br2NO2/c1-4-5-16-8-9(2)18-13-7-10(14)12(17-3)6-11(13)15/h1,6-7,9,16H,5,8H2,2-3H3
InChIKeyXLHMSWTUZKNBEN-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.21
Rot. Bonds6

About 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine

2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 79403408) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID79403408
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C13H15Br2NO2/c1-4-5-16-8-9(2)18-13-7-10(14)12(17-3)6-11(13)15/h1,6-7,9,16H,5,8H2,2-3H3
InChIKeyXLHMSWTUZKNBEN-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572486
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823
2-(2,5-dibromo-4-methoxyphenoxy)propan-1-amine
CID 79415829
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
4-(2,5-dibromo-4-methoxyphenoxy)-N-ethylpentan-1-amine
CID 79404179
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572544
2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62571552
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
2-(2,5-dibromo-4-methoxyphenoxy)-N-propylbutan-1-amine
CID 79404261
2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
CID 62579755
2-(2-bromo-4-methoxyphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 104708487

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine (CID 79403408) is 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1cc(Br)c(OC)cc1Br.
What is the InChIKey of 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is XLHMSWTUZKNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-4-5-16-8-9(2)18-13-7-10(14)12(17-3)6-11(13)15/h1,6-7,9,16H,5,8H2,2-3H3.
What are the key properties of 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine?
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 377.08 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 79403408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).