1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine

C12H19N3 — CID 111456485

IUPAC1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine
SMILESCCc1ccccc1CN/C(=N/C)NC
InChIInChI=1S/C12H19N3/c1-4-10-7-5-6-8-11(10)9-15-12(13-2)14-3/h5-8H,4,9H2,1-3H3,(H2,13,14,15)
InChIKeyRQQMJHWARBUTAP-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.54
Rot. Bonds3

About 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine

1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine (PubChem CID 111456485) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine
PubChem CID111456485
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine
SMILESCCc1ccccc1CN/C(=N/C)NC
InChIInChI=1S/C12H19N3/c1-4-10-7-5-6-8-11(10)9-15-12(13-2)14-3/h5-8H,4,9H2,1-3H3,(H2,13,14,15)
InChIKeyRQQMJHWARBUTAP-UHFFFAOYSA-N
XLogP1.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.54
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 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine (CID 111456485) is 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine is CCc1ccccc1CN/C(=N/C)NC.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine?
The InChIKey is RQQMJHWARBUTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-4-10-7-5-6-8-11(10)9-15-12(13-2)14-3/h5-8H,4,9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine?
1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine has a molecular weight of 205.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111456485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).