3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal

C15H22N2O — CID 117368540

IUPAC3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
SMILESCN1CCN(Cc2ccccc2CCC=O)CC1
InChIInChI=1S/C15H22N2O/c1-16-8-10-17(11-9-16)13-15-6-3-2-5-14(15)7-4-12-18/h2-3,5-6,12H,4,7-11,13H2,1H3
InChIKeyWZYCCHHMSNYOBX-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.57
Rot. Bonds5

About 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal

3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal (PubChem CID 117368540) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal.

Molecular Properties

Compound Name3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
PubChem CID117368540
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
SMILESCN1CCN(Cc2ccccc2CCC=O)CC1
InChIInChI=1S/C15H22N2O/c1-16-8-10-17(11-9-16)13-15-6-3-2-5-14(15)7-4-12-18/h2-3,5-6,12H,4,7-11,13H2,1H3
InChIKeyWZYCCHHMSNYOBX-UHFFFAOYSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-2-amine
CID 117372131
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal
CID 91118299
N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide
CID 47029544
4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]morpholine
CID 167847529
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 140875365
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 117372127
1-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 71302088

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal?
The IUPAC name of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal (CID 117368540) is 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal.
What is the SMILES notation for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal?
The canonical SMILES for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal is CN1CCN(Cc2ccccc2CCC=O)CC1.
What is the InChIKey of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal?
The InChIKey is WZYCCHHMSNYOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-16-8-10-17(11-9-16)13-15-6-3-2-5-14(15)7-4-12-18/h2-3,5-6,12H,4,7-11,13H2,1H3.
What are the key properties of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal?
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal has a molecular weight of 246.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal is sourced from PubChem (CID 117368540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).