1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde

C14H20FN3O — CID 174591063

IUPAC1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde
SMILESCC1(C)CN(c2cccc(F)c2CN)C(C=O)CN1
InChIInChI=1S/C14H20FN3O/c1-14(2)9-18(10(8-19)7-17-14)13-5-3-4-12(15)11(13)6-16/h3-5,8,10,17H,6-7,9,16H2,1-2H3
InChIKeyAFZKYBBLYQCTRO-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.04
Rot. Bonds3

About 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde

1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde (PubChem CID 174591063) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde
PubChem CID174591063
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde
SMILESCC1(C)CN(c2cccc(F)c2CN)C(C=O)CN1
InChIInChI=1S/C14H20FN3O/c1-14(2)9-18(10(8-19)7-17-14)13-5-3-4-12(15)11(13)6-16/h3-5,8,10,17H,6-7,9,16H2,1-2H3
InChIKeyAFZKYBBLYQCTRO-UHFFFAOYSA-N
XLogP1.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,6-difluorophenyl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 114934579
1-[2-(aminomethyl)-3-fluorophenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65298461
2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873552
[2-(3-ethylazetidin-1-yl)-6-fluorophenyl]methanamine
CID 79687629
[2-(2-azaspiro[3.4]octan-2-yl)-6-fluorophenyl]methanamine
CID 79687416
[2-fluoro-6-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanamine
CID 79517021
5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
CID 174576382
1-(5-chloro-2-fluorophenyl)-2-ethyl-5,5-dimethylpiperazine
CID 64934161
[2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methanamine
CID 79516544
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
1-(3-chloro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
CID 64933334
[2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-fluorophenyl]methanamine
CID 83227227

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde?
The IUPAC name of 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde (CID 174591063) is 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde.
What is the SMILES notation for 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde?
The canonical SMILES for 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde is CC1(C)CN(c2cccc(F)c2CN)C(C=O)CN1.
What is the InChIKey of 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde?
The InChIKey is AFZKYBBLYQCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-14(2)9-18(10(8-19)7-17-14)13-5-3-4-12(15)11(13)6-16/h3-5,8,10,17H,6-7,9,16H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde?
1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde has a molecular weight of 265.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-fluorophenyl]-5,5-dimethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174591063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).