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

C17H28BrNO2 — CID 115567734

IUPAC1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO2/c1-2-3-4-5-6-7-11-19-13-16(20)14-21-17-10-8-9-15(18)12-17/h8-10,12,16,19-20H,2-7,11,13-14H2,1H3
InChIKeyVSERWLOMSBXOMY-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.14
Rot. Bonds12

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

1-(3-bromophenoxy)-3-(octylamino)propan-2-ol (PubChem CID 115567734) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
PubChem CID115567734
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO2/c1-2-3-4-5-6-7-11-19-13-16(20)14-21-17-10-8-9-15(18)12-17/h8-10,12,16,19-20H,2-7,11,13-14H2,1H3
InChIKeyVSERWLOMSBXOMY-UHFFFAOYSA-N
XLogP4.14
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054
1-(3-bromophenoxy)-3-[3-(cyclopropylmethoxy)propylamino]propan-2-ol
CID 103603711
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
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-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(3-bromophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729322
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(3-bromophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632931
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol (CID 115567734) is 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol is CCCCCCCCNCC(O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol?
The InChIKey is VSERWLOMSBXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-2-3-4-5-6-7-11-19-13-16(20)14-21-17-10-8-9-15(18)12-17/h8-10,12,16,19-20H,2-7,11,13-14H2,1H3.
What are the key properties of 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol?
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol has a molecular weight of 358.32 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-(octylamino)propan-2-ol is sourced from PubChem (CID 115567734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).