1-amino-2-[(3-methylphenyl)methyl]guanidine

C9H14N4 — CID 64868829

IUPAC1-amino-2-[(3-methylphenyl)methyl]guanidine
SMILESCc1cccc(C/N=C(\N)NN)c1
InChIInChI=1S/C9H14N4/c1-7-3-2-4-8(5-7)6-12-9(10)13-11/h2-5H,6,11H2,1H3,(H3,10,12,13)
InChIKeyCJETYKCZSLJKDX-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.27
Rot. Bonds2

About 1-amino-2-[(3-methylphenyl)methyl]guanidine

1-amino-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 64868829) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-amino-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-methylphenyl)methyl]guanidine
PubChem CID64868829
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-amino-2-[(3-methylphenyl)methyl]guanidine
SMILESCc1cccc(C/N=C(\N)NN)c1
InChIInChI=1S/C9H14N4/c1-7-3-2-4-8(5-7)6-12-9(10)13-11/h2-5H,6,11H2,1H3,(H3,10,12,13)
InChIKeyCJETYKCZSLJKDX-UHFFFAOYSA-N
XLogP0.27
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-methyl-N'-[(3-methylphenyl)methyl]butanimidamide
CID 123979785
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
CID 10219732
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-amino-2-[(3-methylphenyl)methyl]guanidine (CID 64868829) is 1-amino-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-amino-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-amino-2-[(3-methylphenyl)methyl]guanidine is Cc1cccc(C/N=C(\N)NN)c1.
What is the InChIKey of 1-amino-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is CJETYKCZSLJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7-3-2-4-8(5-7)6-12-9(10)13-11/h2-5H,6,11H2,1H3,(H3,10,12,13).
What are the key properties of 1-amino-2-[(3-methylphenyl)methyl]guanidine?
1-amino-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 178.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 64868829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).