1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol

C21H28BrNO2 — CID 4876999

IUPAC1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCCC(NCC(O)COc1ccccc1C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrNO2/c1-4-20(16-9-11-17(22)12-10-16)23-13-18(24)14-25-21-8-6-5-7-19(21)15(2)3/h5-12,15,18,20,23-24H,4,13-14H2,1-3H3
InChIKeyDSZGNJFNCOPFRU-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.05
Rot. Bonds9

About 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol

1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 4876999) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID4876999
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Name1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCCC(NCC(O)COc1ccccc1C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrNO2/c1-4-20(16-9-11-17(22)12-10-16)23-13-18(24)14-25-21-8-6-5-7-19(21)15(2)3/h5-12,15,18,20,23-24H,4,13-14H2,1-3H3
InChIKeyDSZGNJFNCOPFRU-UHFFFAOYSA-N
XLogP5.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 4876999) is 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol is CCC(NCC(O)COc1ccccc1C(C)C)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is DSZGNJFNCOPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-4-20(16-9-11-17(22)12-10-16)23-13-18(24)14-25-21-8-6-5-7-19(21)15(2)3/h5-12,15,18,20,23-24H,4,13-14H2,1-3H3.
What are the key properties of 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 406.36 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 4876999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).