2-benzylguanidine

C8H11N3 — CID 16644

IUPAC2-benzylguanidine
SMILESNC(N)=NCc1ccccc1
InChIInChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChIKeyABSNGNUGFQIDDO-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.46
Rot. Bonds2

About 2-benzylguanidine

2-benzylguanidine (PubChem CID 16644) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2-benzylguanidine.

Molecular Properties

Compound Name2-benzylguanidine
PubChem CID16644
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2-benzylguanidine
SMILESNC(N)=NCc1ccccc1
InChIInChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChIKeyABSNGNUGFQIDDO-UHFFFAOYSA-N
XLogP0.46
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-benzylguanidine?
The IUPAC name of 2-benzylguanidine (CID 16644) is 2-benzylguanidine.
What is the SMILES notation for 2-benzylguanidine?
The canonical SMILES for 2-benzylguanidine is NC(N)=NCc1ccccc1.
What is the InChIKey of 2-benzylguanidine?
The InChIKey is ABSNGNUGFQIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11).
What are the key properties of 2-benzylguanidine?
2-benzylguanidine has a molecular weight of 149.20 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylguanidine is sourced from PubChem (CID 16644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).