2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile

C13H19N5 — CID 170343170

IUPAC2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile
SMILESN#CCC1CNCCN1C(N)c1ccc(N)cc1
InChIInChI=1S/C13H19N5/c14-6-5-12-9-17-7-8-18(12)13(16)10-1-3-11(15)4-2-10/h1-4,12-13,17H,5,7-9,15-16H2
InChIKeyIZNGUPQHCXTIRD-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.41
Rot. Bonds3

About 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile

2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile (PubChem CID 170343170) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile
PubChem CID170343170
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile
SMILESN#CCC1CNCCN1C(N)c1ccc(N)cc1
InChIInChI=1S/C13H19N5/c14-6-5-12-9-17-7-8-18(12)13(16)10-1-3-11(15)4-2-10/h1-4,12-13,17H,5,7-9,15-16H2
InChIKeyIZNGUPQHCXTIRD-UHFFFAOYSA-N
XLogP0.41
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile (CID 170343170) is 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile is N#CCC1CNCCN1C(N)c1ccc(N)cc1.
What is the InChIKey of 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile?
The InChIKey is IZNGUPQHCXTIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c14-6-5-12-9-17-7-8-18(12)13(16)10-1-3-11(15)4-2-10/h1-4,12-13,17H,5,7-9,15-16H2.
What are the key properties of 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile?
2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[amino-(4-aminophenyl)methyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170343170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).