3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol

C14H21BrN2O — CID 117498580

IUPAC3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol
SMILESCN1CCN(c2ccc(CCCO)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-16-6-8-17(9-7-16)14-5-4-12(3-2-10-18)11-13(14)15/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyGJQKFBYAMUGBAU-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.13
Rot. Bonds4

About 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol

3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol (PubChem CID 117498580) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol
PubChem CID117498580
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol
SMILESCN1CCN(c2ccc(CCCO)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-16-6-8-17(9-7-16)14-5-4-12(3-2-10-18)11-13(14)15/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyGJQKFBYAMUGBAU-UHFFFAOYSA-N
XLogP2.13
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 117482011
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
3-(3-bromo-4-pyrazol-1-ylphenyl)propan-1-ol
CID 117451056
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387
3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propan-1-ol
CID 105474725
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
2-bromo-4-(3-hydroxypropyl)phenol
CID 101080758
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
CID 114237375
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
CID 117453199

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol?
The IUPAC name of 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol (CID 117498580) is 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol?
The canonical SMILES for 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol is CN1CCN(c2ccc(CCCO)cc2Br)CC1.
What is the InChIKey of 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol?
The InChIKey is GJQKFBYAMUGBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16-6-8-17(9-7-16)14-5-4-12(3-2-10-18)11-13(14)15/h4-5,11,18H,2-3,6-10H2,1H3.
What are the key properties of 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol?
3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol has a molecular weight of 313.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]propan-1-ol is sourced from PubChem (CID 117498580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).