2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol

C13H19BrN2O — CID 117482011

IUPAC2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESCN1CCN(c2ccc(CCO)cc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)13-3-2-11(4-9-17)10-12(13)14/h2-3,10,17H,4-9H2,1H3
InChIKeyQRDCCQNMLFLNDA-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.74
Rot. Bonds3

About 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol

2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol (PubChem CID 117482011) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
PubChem CID117482011
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESCN1CCN(c2ccc(CCO)cc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)13-3-2-11(4-9-17)10-12(13)14/h2-3,10,17H,4-9H2,1H3
InChIKeyQRDCCQNMLFLNDA-UHFFFAOYSA-N
XLogP1.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol
CID 117498580
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
CID 114237375
2-(3-bromo-4-pyrazol-1-ylphenyl)ethanol
CID 117420980
1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
CID 117453199
3-bromo-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 156599254
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
2-[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]ethanol
CID 82290403

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The IUPAC name of 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol (CID 117482011) is 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol.
What is the SMILES notation for 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The canonical SMILES for 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol is CN1CCN(c2ccc(CCO)cc2Br)CC1.
What is the InChIKey of 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The InChIKey is QRDCCQNMLFLNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)13-3-2-11(4-9-17)10-12(13)14/h2-3,10,17H,4-9H2,1H3.
What are the key properties of 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol has a molecular weight of 299.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol is sourced from PubChem (CID 117482011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).