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

C12H15N5 — CID 116513597

IUPAC1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine
SMILESN#Cc1cccc(C/N=C(\NN)NC2CC2)c1
InChIInChI=1S/C12H15N5/c13-7-9-2-1-3-10(6-9)8-15-12(17-14)16-11-4-5-11/h1-3,6,11H,4-5,8,14H2,(H2,15,16,17)
InChIKeyXWAMWEGLKCSMNU-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.63
Rot. Bonds3

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

1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine (PubChem CID 116513597) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine
PubChem CID116513597
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine
SMILESN#Cc1cccc(C/N=C(\NN)NC2CC2)c1
InChIInChI=1S/C12H15N5/c13-7-9-2-1-3-10(6-9)8-15-12(17-14)16-11-4-5-11/h1-3,6,11H,4-5,8,14H2,(H2,15,16,17)
InChIKeyXWAMWEGLKCSMNU-UHFFFAOYSA-N
XLogP0.63
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
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-amino-2-benzyl-3-cyclopropylguanidine
CID 116511559
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454
N'-[(3-cyanophenyl)methyl]cyclopentanecarboximidamide
CID 63175813
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
1-amino-3-cyclopropyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511984
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110911948
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-amino-3-cyclohexyl-2-[(4-fluorophenyl)methyl]guanidine
CID 116512388
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine?
The IUPAC name of 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine (CID 116513597) is 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine.
What is the SMILES notation for 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine?
The canonical SMILES for 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine is N#Cc1cccc(C/N=C(\NN)NC2CC2)c1.
What is the InChIKey of 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine?
The InChIKey is XWAMWEGLKCSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c13-7-9-2-1-3-10(6-9)8-15-12(17-14)16-11-4-5-11/h1-3,6,11H,4-5,8,14H2,(H2,15,16,17).
What are the key properties of 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine?
1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine has a molecular weight of 229.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-cyanophenyl)methyl]-3-cyclopropylguanidine is sourced from PubChem (CID 116513597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).