1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde

C13H19N3O — CID 174644595

IUPAC1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde
SMILESCCN1CCN(c2cccc(N)c2)C(C=O)C1
InChIInChI=1S/C13H19N3O/c1-2-15-6-7-16(13(9-15)10-17)12-5-3-4-11(14)8-12/h3-5,8,10,13H,2,6-7,9,14H2,1H3
InChIKeyMNGSLURWQKEGPN-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.98
Rot. Bonds3

About 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde

1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde (PubChem CID 174644595) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde
PubChem CID174644595
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde
SMILESCCN1CCN(c2cccc(N)c2)C(C=O)C1
InChIInChI=1S/C13H19N3O/c1-2-15-6-7-16(13(9-15)10-17)12-5-3-4-11(14)8-12/h3-5,8,10,13H,2,6-7,9,14H2,1H3
InChIKeyMNGSLURWQKEGPN-UHFFFAOYSA-N
XLogP0.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde?
The IUPAC name of 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde (CID 174644595) is 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde.
What is the SMILES notation for 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde?
The canonical SMILES for 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde is CCN1CCN(c2cccc(N)c2)C(C=O)C1.
What is the InChIKey of 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde?
The InChIKey is MNGSLURWQKEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-15-6-7-16(13(9-15)10-17)12-5-3-4-11(14)8-12/h3-5,8,10,13H,2,6-7,9,14H2,1H3.
What are the key properties of 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde?
1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde has a molecular weight of 233.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-ethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174644595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).