2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile

C16H32N8 — CID 157308516

IUPAC2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC#N)CC1.NCCN1CCN(CCN)CC1
InChIInChI=1S/C8H20N4.C8H12N4/c2*9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2;3-8H2
InChIKeyBCTOMZXWKGRQDR-UHFFFAOYSA-N
MW336.49 g/mol
LogP-1.83
Rot. Bonds6

About 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile

2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile (PubChem CID 157308516) has the molecular formula C16H32N8 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
PubChem CID157308516
Molecular FormulaC16H32N8
Molecular Weight336.49 g/mol
Exact Mass336.27
IUPAC Name2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC#N)CC1.NCCN1CCN(CCN)CC1
InChIInChI=1S/C8H20N4.C8H12N4/c2*9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2;3-8H2
InChIKeyBCTOMZXWKGRQDR-UHFFFAOYSA-N
XLogP-1.83
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile (CID 157308516) is 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(CC#N)CC1.NCCN1CCN(CCN)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile?
The InChIKey is BCTOMZXWKGRQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4.C8H12N4/c2*9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2;3-8H2.
What are the key properties of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile?
2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile has a molecular weight of 336.49 g/mol, XLogP of -1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 157308516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).