4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol

C15H23BrN2O — CID 171285515

IUPAC4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m1/s1
InChIKeyPDPHHVCJNNDVFR-CQSZACIVSA-N
MW327.27 g/mol
LogP3.15
Rot. Bonds4

About 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol

4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171285515) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171285515
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m1/s1
InChIKeyPDPHHVCJNNDVFR-CQSZACIVSA-N
XLogP3.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol (CID 171285515) is 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol is CC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is PDPHHVCJNNDVFR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol?
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171285515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).