1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol

C13H20BrNO3 — CID 54938591

IUPAC1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
SMILESCCOCCNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO3/c1-2-17-8-7-15-9-12(16)10-18-13-5-3-11(14)4-6-13/h3-6,12,15-16H,2,7-10H2,1H3
InChIKeyYPNKFEOSYXVMQP-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.81
Rot. Bonds9

About 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol

1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol (PubChem CID 54938591) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
PubChem CID54938591
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
SMILESCCOCCNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO3/c1-2-17-8-7-15-9-12(16)10-18-13-5-3-11(14)4-6-13/h3-6,12,15-16H,2,7-10H2,1H3
InChIKeyYPNKFEOSYXVMQP-UHFFFAOYSA-N
XLogP1.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.81
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-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
CID 2106525
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276298
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359902
1-(4-fluorophenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 60632924
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol (CID 54938591) is 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol is CCOCCNCC(O)COc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol?
The InChIKey is YPNKFEOSYXVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-2-17-8-7-15-9-12(16)10-18-13-5-3-11(14)4-6-13/h3-6,12,15-16H,2,7-10H2,1H3.
What are the key properties of 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol?
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol has a molecular weight of 318.21 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol is sourced from PubChem (CID 54938591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).