2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde

C8H17N3O — CID 87152823

IUPAC2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde
SMILESCC(N)N1CCN(CC=O)CC1
InChIInChI=1S/C8H17N3O/c1-8(9)11-4-2-10(3-5-11)6-7-12/h7-8H,2-6,9H2,1H3
InChIKeyJKAQHDXHCTVVDY-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.89
Rot. Bonds3

About 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde

2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde (PubChem CID 87152823) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde
PubChem CID87152823
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde
SMILESCC(N)N1CCN(CC=O)CC1
InChIInChI=1S/C8H17N3O/c1-8(9)11-4-2-10(3-5-11)6-7-12/h7-8H,2-6,9H2,1H3
InChIKeyJKAQHDXHCTVVDY-UHFFFAOYSA-N
XLogP-0.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde (CID 87152823) is 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde is CC(N)N1CCN(CC=O)CC1.
What is the InChIKey of 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde?
The InChIKey is JKAQHDXHCTVVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-8(9)11-4-2-10(3-5-11)6-7-12/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde?
2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde has a molecular weight of 171.24 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87152823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).