1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C14H22BrNO3 — CID 3061358

IUPAC1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Br)cc1C(C)O
InChIInChI=1S/C14H22BrNO3/c1-9(2)16-7-12(18)8-19-14-5-4-11(15)6-13(14)10(3)17/h4-6,9-10,12,16-18H,7-8H2,1-3H3
InChIKeyVFKNJPVUWDJWEV-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.24
Rot. Bonds7

About 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 3061358) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID3061358
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Br)cc1C(C)O
InChIInChI=1S/C14H22BrNO3/c1-9(2)16-7-12(18)8-19-14-5-4-11(15)6-13(14)10(3)17/h4-6,9-10,12,16-18H,7-8H2,1-3H3
InChIKeyVFKNJPVUWDJWEV-UHFFFAOYSA-N
XLogP2.24
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 3061358) is 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Br)cc1C(C)O.
What is the InChIKey of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is VFKNJPVUWDJWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-9(2)16-7-12(18)8-19-14-5-4-11(15)6-13(14)10(3)17/h4-6,9-10,12,16-18H,7-8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 3061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).