1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C15H22BrNO3 — CID 12641191

IUPAC1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cc(/C=C/CO)ccc1Br
InChIInChI=1S/C15H22BrNO3/c1-11(2)17-9-13(19)10-20-15-8-12(4-3-7-18)5-6-14(15)16/h3-6,8,11,13,17-19H,7,9-10H2,1-2H3/b4-3+
InChIKeyPFKFARKFEDPQHQ-ONEGZZNKSA-N
MW344.25 g/mol
LogP2.19
Rot. Bonds8

About 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 12641191) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID12641191
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cc(/C=C/CO)ccc1Br
InChIInChI=1S/C15H22BrNO3/c1-11(2)17-9-13(19)10-20-15-8-12(4-3-7-18)5-6-14(15)16/h3-6,8,11,13,17-19H,7,9-10H2,1-2H3/b4-3+
InChIKeyPFKFARKFEDPQHQ-ONEGZZNKSA-N
XLogP2.19
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 12641191) is 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1cc(/C=C/CO)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is PFKFARKFEDPQHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-11(2)17-9-13(19)10-20-15-8-12(4-3-7-18)5-6-14(15)16/h3-6,8,11,13,17-19H,7,9-10H2,1-2H3/b4-3+.
What are the key properties of 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 344.25 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 12641191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).