2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde

C9H19N3O — CID 57451982

IUPAC2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde
SMILESCN1CCN(CCNCC=O)CC1
InChIInChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)4-2-10-3-9-13/h9-10H,2-8H2,1H3
InChIKeyJBRDNOXWGQCORW-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.98
Rot. Bonds5

About 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde

2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde (PubChem CID 57451982) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde
PubChem CID57451982
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde
SMILESCN1CCN(CCNCC=O)CC1
InChIInChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)4-2-10-3-9-13/h9-10H,2-8H2,1H3
InChIKeyJBRDNOXWGQCORW-UHFFFAOYSA-N
XLogP-0.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde (CID 57451982) is 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde is CN1CCN(CCNCC=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde?
The InChIKey is JBRDNOXWGQCORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)4-2-10-3-9-13/h9-10H,2-8H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde?
2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde has a molecular weight of 185.27 g/mol, XLogP of -0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethylamino]acetaldehyde is sourced from PubChem (CID 57451982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).