4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride

C13H20Cl2N2O — CID 87711425

IUPAC4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
SMILESCN1CCN(Cc2ccc(C=O)cc2)CC1.Cl.Cl
InChIInChI=1S/C13H18N2O.2ClH/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12;;/h2-5,11H,6-10H2,1H3;2*1H
InChIKeyJCSLTRHIBHASTC-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.09
Rot. Bonds3

About 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride

4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride (PubChem CID 87711425) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
PubChem CID87711425
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
SMILESCN1CCN(Cc2ccc(C=O)cc2)CC1.Cl.Cl
InChIInChI=1S/C13H18N2O.2ClH/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12;;/h2-5,11H,6-10H2,1H3;2*1H
InChIKeyJCSLTRHIBHASTC-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.09
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

4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
1-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]piperazine
CID 20736265
2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
CID 142962773
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532010
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
CID 158328899

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride (CID 87711425) is 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride is CN1CCN(Cc2ccc(C=O)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride?
The InChIKey is JCSLTRHIBHASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.2ClH/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12;;/h2-5,11H,6-10H2,1H3;2*1H.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride?
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride has a molecular weight of 291.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride is sourced from PubChem (CID 87711425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).