1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol

C15H23BrN2O2 — CID 60658614

IUPAC1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
SMILESOC(CNCCN1CCCC1)COc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2/c16-13-4-3-5-15(10-13)20-12-14(19)11-17-6-9-18-7-1-2-8-18/h3-5,10,14,17,19H,1-2,6-9,11-12H2
InChIKeyCHYDITXLACJYQH-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.87
Rot. Bonds8

About 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol

1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol (PubChem CID 60658614) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
PubChem CID60658614
Molecular FormulaC15H23BrN2O2
Molecular Weight343.26 g/mol
Exact Mass342.09
IUPAC Name1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
SMILESOC(CNCCN1CCCC1)COc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2/c16-13-4-3-5-15(10-13)20-12-14(19)11-17-6-9-18-7-1-2-8-18/h3-5,10,14,17,19H,1-2,6-9,11-12H2
InChIKeyCHYDITXLACJYQH-UHFFFAOYSA-N
XLogP1.87
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.87
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

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CID 115359523
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CID 60729322
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
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CID 60632931
1-(3-bromophenoxy)-3-[(2-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 63302598
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CID 78960895

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol (CID 60658614) is 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol is OC(CNCCN1CCCC1)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol?
The InChIKey is CHYDITXLACJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c16-13-4-3-5-15(10-13)20-12-14(19)11-17-6-9-18-7-1-2-8-18/h3-5,10,14,17,19H,1-2,6-9,11-12H2.
What are the key properties of 1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol?
1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol has a molecular weight of 343.26 g/mol, XLogP of 1.87, 8 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-pyrrolidin-1-ylethylamino)propan-2-ol is sourced from PubChem (CID 60658614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).