5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H23BrN2O2 — CID 171277427

IUPAC5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Br)ccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23BrN2O2/c17-13-1-2-14(15(20)11-13)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-/m0/s1
InChIKeyOBJVAYFLQRUAKA-INIZCTEOSA-N
MW355.28 g/mol
LogP2.53
Rot. Bonds3

About 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171277427) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171277427
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Br)ccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23BrN2O2/c17-13-1-2-14(15(20)11-13)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-/m0/s1
InChIKeyOBJVAYFLQRUAKA-INIZCTEOSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
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
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(S)-(4-bromo-2-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171273492
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171277427) is 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1cc(Br)ccc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is OBJVAYFLQRUAKA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-13-1-2-14(15(20)11-13)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-/m0/s1.
What are the key properties of 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
5-bromo-2-[(S)-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 5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171277427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).