4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde

C13H17ClN2O — CID 143766735

IUPAC4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)C(C)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-10-7-12(3-4-13(10)14)15-5-6-16(9-17)11(2)8-15/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyHJFVXTIHJRKWLS-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.32
Rot. Bonds2

About 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde

4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde (PubChem CID 143766735) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde
PubChem CID143766735
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)C(C)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-10-7-12(3-4-13(10)14)15-5-6-16(9-17)11(2)8-15/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyHJFVXTIHJRKWLS-UHFFFAOYSA-N
XLogP2.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467769
4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde
CID 142256636
4-(3,4-dichlorophenyl)-1,2,6-trimethylpiperazine
CID 11514596
1-(4-chloro-3-methylphenyl)piperidin-4-amine;ethane;propane
CID 145194619
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-N-(6-oxo-5H-naphthalen-2-yl)acetamide
CID 58467554
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid;1-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]propane-1,2-dione
CID 158431444
3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 137455260
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
CID 58467361
4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
CID 63609039
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 63633586
(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
CID 143061845

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde (CID 143766735) is 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)C(C)C2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde?
The InChIKey is HJFVXTIHJRKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-7-12(3-4-13(10)14)15-5-6-16(9-17)11(2)8-15/h3-4,7,9,11H,5-6,8H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde?
4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde has a molecular weight of 252.75 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-2-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 143766735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).