1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol

C13H16BrNO2 — CID 113464617

IUPAC1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
SMILESCC#CCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h4-6,8,12,15-16H,7,9-10H2,1H3
InChIKeyFDGRXXCUWWOJOS-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.80
Rot. Bonds6

About 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol

1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol (PubChem CID 113464617) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
PubChem CID113464617
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
SMILESCC#CCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h4-6,8,12,15-16H,7,9-10H2,1H3
InChIKeyFDGRXXCUWWOJOS-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
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1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
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1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054
1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454685
1-(3-bromophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632931
1-(3-bromophenoxy)-3-[(2-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 63302598
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106429304
1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
CID 60658614
1-(4-aminophenoxy)-3-(3-bromophenoxy)propan-2-ol
CID 62264936

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol (CID 113464617) is 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol is CC#CCNCC(O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol?
The InChIKey is FDGRXXCUWWOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h4-6,8,12,15-16H,7,9-10H2,1H3.
What are the key properties of 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol?
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol has a molecular weight of 298.18 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol is sourced from PubChem (CID 113464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).