4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol

C13H19BrN2O — CID 82980054

IUPAC4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(O)ccc2Br)CCN1C
InChIInChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15(10)2)9-11-7-12(17)3-4-13(11)14/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyAWLDGHWXDWOJPL-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.29
Rot. Bonds2

About 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol

4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol (PubChem CID 82980054) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
PubChem CID82980054
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(O)ccc2Br)CCN1C
InChIInChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15(10)2)9-11-7-12(17)3-4-13(11)14/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyAWLDGHWXDWOJPL-UHFFFAOYSA-N
XLogP2.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
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3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol
CID 98875233
4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol
CID 97160036
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-methoxyphenol
CID 82980053
2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol
CID 82979285
4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982008
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol
CID 120781772
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 82957019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol (CID 82980054) is 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol is CC1CN(Cc2cc(O)ccc2Br)CCN1C.
What is the InChIKey of 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol?
The InChIKey is AWLDGHWXDWOJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15(10)2)9-11-7-12(17)3-4-13(11)14/h3-4,7,10,17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol?
4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol has a molecular weight of 299.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82980054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).