3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide

C14H26Cl2N6 — CID 91429382

IUPAC3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide
SMILESC=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC(Cl)CCl
InChIInChI=1S/C14H26Cl2N6/c1-4-5-19-13(17)10(2)7-21-22-8-11(3)14(18)20-9-12(16)6-15/h4,10-12H,1,5-9H2,2-3H3,(H2,17,19)(H2,18,20)/b22-21+
InChIKeyCAXPJHDOAGHBJX-QURGRASLSA-N
MW349.31 g/mol
LogP2.46
Rot. Bonds11

About 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide

3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide (PubChem CID 91429382) has the molecular formula C14H26Cl2N6 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide.

Molecular Properties

Compound Name3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide
PubChem CID91429382
Molecular FormulaC14H26Cl2N6
Molecular Weight349.31 g/mol
Exact Mass348.16
IUPAC Name3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide
SMILESC=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC(Cl)CCl
InChIInChI=1S/C14H26Cl2N6/c1-4-5-19-13(17)10(2)7-21-22-8-11(3)14(18)20-9-12(16)6-15/h4,10-12H,1,5-9H2,2-3H3,(H2,17,19)(H2,18,20)/b22-21+
InChIKeyCAXPJHDOAGHBJX-QURGRASLSA-N
XLogP2.46
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.46
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide?
The IUPAC name of 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide (CID 91429382) is 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide.
What is the SMILES notation for 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide?
The canonical SMILES for 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide is C=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC(Cl)CCl.
What is the InChIKey of 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide?
The InChIKey is CAXPJHDOAGHBJX-QURGRASLSA-N. The full InChI is InChI=1S/C14H26Cl2N6/c1-4-5-19-13(17)10(2)7-21-22-8-11(3)14(18)20-9-12(16)6-15/h4,10-12H,1,5-9H2,2-3H3,(H2,17,19)(H2,18,20)/b22-21+.
What are the key properties of 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide?
3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide has a molecular weight of 349.31 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-3-(2,3-dichloropropylimino)-2-methylpropyl]diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide is sourced from PubChem (CID 91429382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).