3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine

C6H14Cl2N4 — CID 87638391

IUPAC3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine
SMILESCC(N)C/N=N/CC(N)C(Cl)Cl
InChIInChI=1S/C6H14Cl2N4/c1-4(9)2-11-12-3-5(10)6(7)8/h4-6H,2-3,9-10H2,1H3/b12-11+
InChIKeyITWTXQRISFJSKP-VAWYXSNFSA-N
MW213.11 g/mol
LogP0.92
Rot. Bonds5

About 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine

3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine (PubChem CID 87638391) has the molecular formula C6H14Cl2N4 and a molecular weight of 213.11 g/mol. Its IUPAC name is 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine.

Molecular Properties

Compound Name3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine
PubChem CID87638391
Molecular FormulaC6H14Cl2N4
Molecular Weight213.11 g/mol
Exact Mass212.06
IUPAC Name3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine
SMILESCC(N)C/N=N/CC(N)C(Cl)Cl
InChIInChI=1S/C6H14Cl2N4/c1-4(9)2-11-12-3-5(10)6(7)8/h4-6H,2-3,9-10H2,1H3/b12-11+
InChIKeyITWTXQRISFJSKP-VAWYXSNFSA-N
XLogP0.92
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine?
The IUPAC name of 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine (CID 87638391) is 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine.
What is the SMILES notation for 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine?
The canonical SMILES for 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine is CC(N)C/N=N/CC(N)C(Cl)Cl.
What is the InChIKey of 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine?
The InChIKey is ITWTXQRISFJSKP-VAWYXSNFSA-N. The full InChI is InChI=1S/C6H14Cl2N4/c1-4(9)2-11-12-3-5(10)6(7)8/h4-6H,2-3,9-10H2,1H3/b12-11+.
What are the key properties of 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine?
3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine has a molecular weight of 213.11 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine is sourced from PubChem (CID 87638391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).