2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine

C10H13N5 — CID 77058539

IUPAC2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1cccc(C#N)c1)C(N)=NN
InChIInChI=1S/C10H13N5/c1-15(10(12)14-13)7-9-4-2-3-8(5-9)6-11/h2-5H,7,13H2,1H3,(H2,12,14)
InChIKeyQMXUBRJZFHXOPE-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.18
Rot. Bonds2

About 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine

2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine (PubChem CID 77058539) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
PubChem CID77058539
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1cccc(C#N)c1)C(N)=NN
InChIInChI=1S/C10H13N5/c1-15(10(12)14-13)7-9-4-2-3-8(5-9)6-11/h2-5H,7,13H2,1H3,(H2,12,14)
InChIKeyQMXUBRJZFHXOPE-UHFFFAOYSA-N
XLogP0.18
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine
CID 62967583
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine (CID 77058539) is 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine is CN(Cc1cccc(C#N)c1)C(N)=NN.
What is the InChIKey of 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine?
The InChIKey is QMXUBRJZFHXOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-15(10(12)14-13)7-9-4-2-3-8(5-9)6-11/h2-5H,7,13H2,1H3,(H2,12,14).
What are the key properties of 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine?
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine has a molecular weight of 203.25 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 77058539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).