1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine

C13H20N4 — CID 114110145

IUPAC1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
SMILESCC1(C)CC1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C13H20N4/c1-13(2)8-10(13)9-15-12(17-14)16-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyLECNRYXZRIQRMZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.96
Rot. Bonds3

About 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine

1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine (PubChem CID 114110145) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
PubChem CID114110145
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
SMILESCC1(C)CC1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C13H20N4/c1-13(2)8-10(13)9-15-12(17-14)16-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyLECNRYXZRIQRMZ-UHFFFAOYSA-N
XLogP1.96
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.96
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

Guanidine, N-cyano-N'-phenyl-N''-(1,2,2-trimethylpropyl)-
CID 3050782
(1Z)-1-[amino-(4-fluoroanilino)methylidene]-2-(cyclopropylmethyl)guanidine
CID 21492995
1-[Amino-(4-fluoroanilino)methylidene]-2-(cyclopropylmethyl)guanidine
CID 54318812
1-(4-Fluorophenyl)-2-methyl-3-(methylamino)guanidine
CID 70503393
1-(Methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine
CID 134861038
1-Amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 103587959
1-Amino-2-cyclopropyl-3-(2,5-difluoro-4-methylphenyl)guanidine
CID 103587966
1-Amino-2-(2-methylpropyl)-3-(2,4,6-trifluorophenyl)guanidine
CID 104887081
1-Amino-3-phenyl-2-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105937757
1-Amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine
CID 106218855
1-Amino-3-phenyl-2-(2,2,3,3-tetrafluoropropyl)guanidine
CID 106296456
1-Amino-2-butyl-3-(4-fluoro-3-methylphenyl)guanidine
CID 113529574

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine (CID 114110145) is 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine is CC1(C)CC1C/N=C(\NN)Nc1ccccc1.
What is the InChIKey of 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine?
The InChIKey is LECNRYXZRIQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-13(2)8-10(13)9-15-12(17-14)16-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine?
1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine has a molecular weight of 232.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 114110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).