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

C18H22BrNO3 — CID 3486787

IUPAC1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO3/c1-22-17-7-5-14(6-8-17)9-10-20-12-16(21)13-23-18-4-2-3-15(19)11-18/h2-8,11,16,20-21H,9-10,12-13H2,1H3
InChIKeyIAERJVIDIQYXIU-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.03
Rot. Bonds9

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

1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (PubChem CID 3486787) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
PubChem CID3486787
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO3/c1-22-17-7-5-14(6-8-17)9-10-20-12-16(21)13-23-18-4-2-3-15(19)11-18/h2-8,11,16,20-21H,9-10,12-13H2,1H3
InChIKeyIAERJVIDIQYXIU-UHFFFAOYSA-N
XLogP3.03
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (CID 3486787) is 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is IAERJVIDIQYXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-22-17-7-5-14(6-8-17)9-10-20-12-16(21)13-23-18-4-2-3-15(19)11-18/h2-8,11,16,20-21H,9-10,12-13H2,1H3.
What are the key properties of 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 380.28 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 3486787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).