1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride

C9H17Cl2N5 — CID 18386539

IUPAC1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N(C)C)N(N)c1ccccc1N
InChIInChI=1S/C9H15N5.2ClH/c1-13(2)9(11)14(12)8-6-4-3-5-7(8)10;;/h3-6,11H,10,12H2,1-2H3;2*1H/b11-9+;;
InChIKeyBHGATIIDNBOEIT-OTBYXNOXSA-N
MW266.18 g/mol
LogP1.29
Rot. Bonds1

About 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride

1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride (PubChem CID 18386539) has the molecular formula C9H17Cl2N5 and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride.

Molecular Properties

Compound Name1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride
PubChem CID18386539
Molecular FormulaC9H17Cl2N5
Molecular Weight266.18 g/mol
Exact Mass265.09
IUPAC Name1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N(C)C)N(N)c1ccccc1N
InChIInChI=1S/C9H15N5.2ClH/c1-13(2)9(11)14(12)8-6-4-3-5-7(8)10;;/h3-6,11H,10,12H2,1-2H3;2*1H/b11-9+;;
InChIKeyBHGATIIDNBOEIT-OTBYXNOXSA-N
XLogP1.29
TPSA82.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride?
The IUPAC name of 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride (CID 18386539) is 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride.
What is the SMILES notation for 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride?
The canonical SMILES for 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride is Cl.Cl.[H]/N=C(\N(C)C)N(N)c1ccccc1N.
What is the InChIKey of 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride?
The InChIKey is BHGATIIDNBOEIT-OTBYXNOXSA-N. The full InChI is InChI=1S/C9H15N5.2ClH/c1-13(2)9(11)14(12)8-6-4-3-5-7(8)10;;/h3-6,11H,10,12H2,1-2H3;2*1H/b11-9+;;.
What are the key properties of 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride?
1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride has a molecular weight of 266.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(2-aminophenyl)-3,3-dimethylguanidine;dihydrochloride is sourced from PubChem (CID 18386539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).