1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine

C13H21N5 — CID 54118391

IUPAC1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine
SMILESCCC(C)(C)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C13H21N5/c1-4-13(2,3)9-5-7-10(8-6-9)17-12(16)18-11(14)15/h5-8H,4H2,1-3H3,(H6,14,15,16,17,18)
InChIKeyNLYDGBKACAEIQZ-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.59
Rot. Bonds3

About 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine (PubChem CID 54118391) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine
PubChem CID54118391
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine
SMILESCCC(C)(C)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C13H21N5/c1-4-13(2,3)9-5-7-10(8-6-9)17-12(16)18-11(14)15/h5-8H,4H2,1-3H3,(H6,14,15,16,17,18)
InChIKeyNLYDGBKACAEIQZ-UHFFFAOYSA-N
XLogP1.59
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine (CID 54118391) is 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine is CCC(C)(C)c1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The InChIKey is NLYDGBKACAEIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-4-13(2,3)9-5-7-10(8-6-9)17-12(16)18-11(14)15/h5-8H,4H2,1-3H3,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine has a molecular weight of 247.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(2-methylbutan-2-yl)phenyl]guanidine is sourced from PubChem (CID 54118391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).