1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

C19H24BrNO4 — CID 4831422

IUPAC1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC
InChIInChI=1S/C19H24BrNO4/c1-23-18-7-6-14(10-19(18)24-2)8-9-21-12-16(22)13-25-17-5-3-4-15(20)11-17/h3-7,10-11,16,21-22H,8-9,12-13H2,1-2H3
InChIKeyUTIORZKNJBFTDB-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.04
Rot. Bonds10

About 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (PubChem CID 4831422) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
PubChem CID4831422
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC
InChIInChI=1S/C19H24BrNO4/c1-23-18-7-6-14(10-19(18)24-2)8-9-21-12-16(22)13-25-17-5-3-4-15(20)11-17/h3-7,10-11,16,21-22H,8-9,12-13H2,1-2H3
InChIKeyUTIORZKNJBFTDB-UHFFFAOYSA-N
XLogP3.04
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (CID 4831422) is 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC.
What is the InChIKey of 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is UTIORZKNJBFTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-23-18-7-6-14(10-19(18)24-2)8-9-21-12-16(22)13-25-17-5-3-4-15(20)11-17/h3-7,10-11,16,21-22H,8-9,12-13H2,1-2H3.
What are the key properties of 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 410.31 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 4831422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).