4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol

C14H21BrN2O — CID 170862276

IUPAC4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCN1CCN(CCCc2cc(Br)ccc2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-16-7-9-17(10-8-16)6-2-3-12-11-13(15)4-5-14(12)18/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyJVIFFLPUGIOVFU-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.33
Rot. Bonds4

About 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol

4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol (PubChem CID 170862276) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
PubChem CID170862276
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCN1CCN(CCCc2cc(Br)ccc2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-16-7-9-17(10-8-16)6-2-3-12-11-13(15)4-5-14(12)18/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyJVIFFLPUGIOVFU-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
4-tert-butyl-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862690
1-[3-[5-bromo-2-(2-methylpropoxy)phenyl]propyl]-4-methylpiperazine
CID 170863712
1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
CID 170863402
4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862381
2-bromo-4-chloro-6-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862555
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
2-[(4-methylpiperazin-1-yl)methyl]-4-(3-morpholin-4-ylpropyl)phenol
CID 170870620
1-methyl-4-[3-[2-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenyl]propyl]piperazine
CID 170863059
2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862881

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The IUPAC name of 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol (CID 170862276) is 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The canonical SMILES for 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol is CN1CCN(CCCc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The InChIKey is JVIFFLPUGIOVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16-7-9-17(10-8-16)6-2-3-12-11-13(15)4-5-14(12)18/h4-5,11,18H,2-3,6-10H2,1H3.
What are the key properties of 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol?
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol has a molecular weight of 313.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol is sourced from PubChem (CID 170862276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).