4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde

C12H17N3O — CID 83641590

IUPAC4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde
SMILESNCc1ccc(N2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H17N3O/c13-9-11-1-3-12(4-2-11)15-7-5-14(10-16)6-8-15/h1-4,10H,5-9,13H2
InChIKeyNNLQZEXACKOOTB-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.42
Rot. Bonds3

About 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde

4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde (PubChem CID 83641590) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde
PubChem CID83641590
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde
SMILESNCc1ccc(N2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H17N3O/c13-9-11-1-3-12(4-2-11)15-7-5-14(10-16)6-8-15/h1-4,10H,5-9,13H2
InChIKeyNNLQZEXACKOOTB-UHFFFAOYSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-[4-(4-ethylphenyl)piperazin-1-yl]phenyl]methanamine
CID 71009970
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
CID 143766600
1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
CID 159113137
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923
4-[5-(aminomethyl)-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
CID 102544924
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
[4-(4-methoxypiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 166607182
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
4-(3,5-difluorophenyl)piperazine-1-carbaldehyde
CID 134499697
4-(3,5-dimethylphenyl)piperazine-1-carbaldehyde
CID 142695592

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde (CID 83641590) is 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde is NCc1ccc(N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde?
The InChIKey is NNLQZEXACKOOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-9-11-1-3-12(4-2-11)15-7-5-14(10-16)6-8-15/h1-4,10H,5-9,13H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde?
4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde has a molecular weight of 219.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 83641590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).