3-(aminomethyl)benzenecarboximidamide

C8H11N3 — CID 2756472

IUPAC3-(aminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN)c1
InChIInChI=1S/C8H11N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
InChIKeyIXEKVJHHZCSSAI-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.43
Rot. Bonds2

About 3-(aminomethyl)benzenecarboximidamide

3-(aminomethyl)benzenecarboximidamide (PubChem CID 2756472) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-(aminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(aminomethyl)benzenecarboximidamide
PubChem CID2756472
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-(aminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN)c1
InChIInChI=1S/C8H11N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
InChIKeyIXEKVJHHZCSSAI-UHFFFAOYSA-N
XLogP0.43
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.43
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 3-(aminomethyl)benzenecarboximidamide?
The IUPAC name of 3-(aminomethyl)benzenecarboximidamide (CID 2756472) is 3-(aminomethyl)benzenecarboximidamide.
What is the SMILES notation for 3-(aminomethyl)benzenecarboximidamide?
The canonical SMILES for 3-(aminomethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)benzenecarboximidamide?
The InChIKey is IXEKVJHHZCSSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H3,10,11).
What are the key properties of 3-(aminomethyl)benzenecarboximidamide?
3-(aminomethyl)benzenecarboximidamide has a molecular weight of 149.20 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)benzenecarboximidamide is sourced from PubChem (CID 2756472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).