4-(aminomethyl)benzenecarboximidamide;dihydrochloride

C8H13Cl2N3 — CID 2756473

IUPAC4-(aminomethyl)benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CN)cc1
InChIInChI=1S/C8H11N3.2ClH/c9-5-6-1-3-7(4-2-6)8(10)11;;/h1-4H,5,9H2,(H3,10,11);2*1H
InChIKeyVZQHJODNUJKHBM-UHFFFAOYSA-N
MW222.12 g/mol
LogP1.27
Rot. Bonds2

About 4-(aminomethyl)benzenecarboximidamide;dihydrochloride

4-(aminomethyl)benzenecarboximidamide;dihydrochloride (PubChem CID 2756473) has the molecular formula C8H13Cl2N3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 4-(aminomethyl)benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)benzenecarboximidamide;dihydrochloride
PubChem CID2756473
Molecular FormulaC8H13Cl2N3
Molecular Weight222.12 g/mol
Exact Mass221.05
IUPAC Name4-(aminomethyl)benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CN)cc1
InChIInChI=1S/C8H11N3.2ClH/c9-5-6-1-3-7(4-2-6)8(10)11;;/h1-4H,5,9H2,(H3,10,11);2*1H
InChIKeyVZQHJODNUJKHBM-UHFFFAOYSA-N
XLogP1.27
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-(aminomethyl)benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)benzenecarboximidamide;dihydrochloride (CID 2756473) is 4-(aminomethyl)benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)benzenecarboximidamide;dihydrochloride?
The InChIKey is VZQHJODNUJKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3.2ClH/c9-5-6-1-3-7(4-2-6)8(10)11;;/h1-4H,5,9H2,(H3,10,11);2*1H.
What are the key properties of 4-(aminomethyl)benzenecarboximidamide;dihydrochloride?
4-(aminomethyl)benzenecarboximidamide;dihydrochloride has a molecular weight of 222.12 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 2756473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).