2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol

C16H23BrN2O2 — CID 171301210

IUPAC2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H23BrN2O2/c1-21-12-9-13(16(20)14(17)10-12)15(11-3-2-4-11)19-7-5-18-6-8-19/h9-11,15,18,20H,2-8H2,1H3/t15-/m1/s1
InChIKeyKLAQQDIFHOOIHQ-OAHLLOKOSA-N
MW355.28 g/mol
LogP2.91
Rot. Bonds4

About 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol

2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol (PubChem CID 171301210) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
PubChem CID171301210
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H23BrN2O2/c1-21-12-9-13(16(20)14(17)10-12)15(11-3-2-4-11)19-7-5-18-6-8-19/h9-11,15,18,20H,2-8H2,1H3/t15-/m1/s1
InChIKeyKLAQQDIFHOOIHQ-OAHLLOKOSA-N
XLogP2.91
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.91
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

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
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(R)-cyclobutyl-(3,5-dimethoxyphenyl)methyl]piperazine
CID 171286297
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-methoxyphenol;dihydrochloride
CID 171275901
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171283687
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171275894
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-5-methoxyphenol
CID 171274434
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol?
The IUPAC name of 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol (CID 171301210) is 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol?
The canonical SMILES for 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol is COc1cc(Br)c(O)c([C@@H](C2CCC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol?
The InChIKey is KLAQQDIFHOOIHQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-21-12-9-13(16(20)14(17)10-12)15(11-3-2-4-11)19-7-5-18-6-8-19/h9-11,15,18,20H,2-8H2,1H3/t15-/m1/s1.
What are the key properties of 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol?
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol has a molecular weight of 355.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol is sourced from PubChem (CID 171301210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).