3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide

C8H16Cl2N6 — CID 91021775

IUPAC3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(CCl)C/N=N/CC(C)(Cl)/C(N)=N/[H]
InChIInChI=1S/C8H16Cl2N6/c1-8(10,7(13)14)4-16-15-3-5(2-9)6(11)12/h5H,2-4H2,1H3,(H3,11,12)(H3,13,14)/b16-15+
InChIKeyYKFRJWJEQGDDAA-FOCLMDBBSA-N
MW267.16 g/mol
LogP1.16
Rot. Bonds7

About 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide

3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide (PubChem CID 91021775) has the molecular formula C8H16Cl2N6 and a molecular weight of 267.16 g/mol. Its IUPAC name is 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide
PubChem CID91021775
Molecular FormulaC8H16Cl2N6
Molecular Weight267.16 g/mol
Exact Mass266.08
IUPAC Name3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(CCl)C/N=N/CC(C)(Cl)/C(N)=N/[H]
InChIInChI=1S/C8H16Cl2N6/c1-8(10,7(13)14)4-16-15-3-5(2-9)6(11)12/h5H,2-4H2,1H3,(H3,11,12)(H3,13,14)/b16-15+
InChIKeyYKFRJWJEQGDDAA-FOCLMDBBSA-N
XLogP1.16
TPSA124.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.16
H-Bond Donors ≤ 54
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-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide?
The IUPAC name of 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide (CID 91021775) is 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide.
What is the SMILES notation for 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide?
The canonical SMILES for 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide is [H]/N=C(\N)C(CCl)C/N=N/CC(C)(Cl)/C(N)=N/[H].
What is the InChIKey of 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide?
The InChIKey is YKFRJWJEQGDDAA-FOCLMDBBSA-N. The full InChI is InChI=1S/C8H16Cl2N6/c1-8(10,7(13)14)4-16-15-3-5(2-9)6(11)12/h5H,2-4H2,1H3,(H3,11,12)(H3,13,14)/b16-15+.
What are the key properties of 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide?
3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide has a molecular weight of 267.16 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide is sourced from PubChem (CID 91021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).