4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H23BrN2O2 — CID 171289192

IUPAC4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H23BrN2O2/c17-15-2-1-13(20)11-14(15)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1
InChIKeyHDAGDUKMUQQCJX-MRXNPFEDSA-N
MW355.28 g/mol
LogP2.53
Rot. Bonds3

About 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171289192) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171289192
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H23BrN2O2/c17-15-2-1-13(20)11-14(15)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1
InChIKeyHDAGDUKMUQQCJX-MRXNPFEDSA-N
XLogP2.53
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171289192) is 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is HDAGDUKMUQQCJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-15-2-1-13(20)11-14(15)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1.
What are the key properties of 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 355.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171289192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).