1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C15H23Br2NO2 — CID 11329315

IUPAC1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccccc1CC(Br)CBr
InChIInChI=1S/C15H23Br2NO2/c1-11(2)18-9-14(19)10-20-15-6-4-3-5-12(15)7-13(17)8-16/h3-6,11,13-14,18-19H,7-10H2,1-2H3
InChIKeyGZWBCHSPCJHFLS-UHFFFAOYSA-N
MW409.16 g/mol
LogP3.13
Rot. Bonds9

About 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 11329315) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID11329315
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC Name1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccccc1CC(Br)CBr
InChIInChI=1S/C15H23Br2NO2/c1-11(2)18-9-14(19)10-20-15-6-4-3-5-12(15)7-13(17)8-16/h3-6,11,13-14,18-19H,7-10H2,1-2H3
InChIKeyGZWBCHSPCJHFLS-UHFFFAOYSA-N
XLogP3.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 21397664
1-[2-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14029276
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 21124907
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 23471036
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2R)-1-[4-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxy-3-(propan-2-ylamino)propan-2-ol
CID 129395847

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 11329315) is 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccccc1CC(Br)CBr.
What is the InChIKey of 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is GZWBCHSPCJHFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-11(2)18-9-14(19)10-20-15-6-4-3-5-12(15)7-13(17)8-16/h3-6,11,13-14,18-19H,7-10H2,1-2H3.
What are the key properties of 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 409.16 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 11329315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).