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

C13H17BrN2O — CID 87854614

IUPAC2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
SMILESCN1CCN(c2ccc(C(Br)C=O)cc2)CC1
InChIInChI=1S/C13H17BrN2O/c1-15-6-8-16(9-7-15)12-4-2-11(3-5-12)13(14)10-17/h2-5,10,13H,6-9H2,1H3
InChIKeyZCVMXQCHYXMQMM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.07
Rot. Bonds3

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

2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde (PubChem CID 87854614) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
PubChem CID87854614
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
SMILESCN1CCN(c2ccc(C(Br)C=O)cc2)CC1
InChIInChI=1S/C13H17BrN2O/c1-15-6-8-16(9-7-15)12-4-2-11(3-5-12)13(14)10-17/h2-5,10,13H,6-9H2,1H3
InChIKeyZCVMXQCHYXMQMM-UHFFFAOYSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
CID 67403541
(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 113242060
1-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-4-methylpiperazine
CID 71102032
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 170828993
1-methyl-4-(4-octan-4-ylphenyl)piperazine
CID 146185845
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde (CID 87854614) is 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde is CN1CCN(c2ccc(C(Br)C=O)cc2)CC1.
What is the InChIKey of 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The InChIKey is ZCVMXQCHYXMQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-15-6-8-16(9-7-15)12-4-2-11(3-5-12)13(14)10-17/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde has a molecular weight of 297.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde is sourced from PubChem (CID 87854614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).