4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol

C15H23BrN2O — CID 112553412

IUPAC4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCN(C(C)C)CC2)c1O
InChIInChI=1S/C15H23BrN2O/c1-11(2)18-6-4-17(5-7-18)10-13-9-14(16)8-12(3)15(13)19/h8-9,11,19H,4-7,10H2,1-3H3
InChIKeyXUEXDQXNLXMZMA-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.99
Rot. Bonds3

About 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol

4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 112553412) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID112553412
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCN(C(C)C)CC2)c1O
InChIInChI=1S/C15H23BrN2O/c1-11(2)18-6-4-17(5-7-18)10-13-9-14(16)8-12(3)15(13)19/h8-9,11,19H,4-7,10H2,1-3H3
InChIKeyXUEXDQXNLXMZMA-UHFFFAOYSA-N
XLogP2.99
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
4-bromo-2-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
CID 115903877
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 113281289
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
CID 115904024
4-bromo-2-methyl-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 112553577
4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
CID 112554002
4-bromo-2-methyl-6-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)azetidin-1-yl]methyl]phenol
CID 154772265

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol (CID 112553412) is 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol is Cc1cc(Br)cc(CN2CCN(C(C)C)CC2)c1O.
What is the InChIKey of 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is XUEXDQXNLXMZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(2)18-6-4-17(5-7-18)10-13-9-14(16)8-12(3)15(13)19/h8-9,11,19H,4-7,10H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol?
4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 112553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).