3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine

C13H19N5 — CID 156708225

IUPAC3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine
SMILES[C-]#[N+]CCN1CCN(c2cccc(N)c2N)CC1
InChIInChI=1S/C13H19N5/c1-16-5-6-17-7-9-18(10-8-17)12-4-2-3-11(14)13(12)15/h2-4H,5-10,14-15H2
InChIKeyCVZMPSMTGUIRLG-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.89
Rot. Bonds3

About 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine

3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine (PubChem CID 156708225) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine
PubChem CID156708225
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine
SMILES[C-]#[N+]CCN1CCN(c2cccc(N)c2N)CC1
InChIInChI=1S/C13H19N5/c1-16-5-6-17-7-9-18(10-8-17)12-4-2-3-11(14)13(12)15/h2-4H,5-10,14-15H2
InChIKeyCVZMPSMTGUIRLG-UHFFFAOYSA-N
XLogP0.89
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine?
The IUPAC name of 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine (CID 156708225) is 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine is [C-]#[N+]CCN1CCN(c2cccc(N)c2N)CC1.
What is the InChIKey of 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine?
The InChIKey is CVZMPSMTGUIRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-16-5-6-17-7-9-18(10-8-17)12-4-2-3-11(14)13(12)15/h2-4H,5-10,14-15H2.
What are the key properties of 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine?
3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine has a molecular weight of 245.33 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-isocyanoethyl)piperazin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 156708225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).