1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol

C15H24BrNO3 — CID 4555054

IUPAC1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
SMILESCC(C)OCCCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C15H24BrNO3/c1-12(2)19-8-4-7-17-10-14(18)11-20-15-6-3-5-13(16)9-15/h3,5-6,9,12,14,17-18H,4,7-8,10-11H2,1-2H3
InChIKeyNBYCYDOYMAPKHC-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.59
Rot. Bonds10

About 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol

1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol (PubChem CID 4555054) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
PubChem CID4555054
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
SMILESCC(C)OCCCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C15H24BrNO3/c1-12(2)19-8-4-7-17-10-14(18)11-20-15-6-3-5-13(16)9-15/h3,5-6,9,12,14,17-18H,4,7-8,10-11H2,1-2H3
InChIKeyNBYCYDOYMAPKHC-UHFFFAOYSA-N
XLogP2.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
1-(3-bromophenoxy)-3-[3-(cyclopropylmethoxy)propylamino]propan-2-ol
CID 103603711
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
1-(3-bromophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729322
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464656
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
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
1-(3-bromophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632931
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol (CID 4555054) is 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol is CC(C)OCCCNCC(O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The InChIKey is NBYCYDOYMAPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-12(2)19-8-4-7-17-10-14(18)11-20-15-6-3-5-13(16)9-15/h3,5-6,9,12,14,17-18H,4,7-8,10-11H2,1-2H3.
What are the key properties of 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol has a molecular weight of 346.27 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol is sourced from PubChem (CID 4555054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).