1-tert-butyl-1-phenylguanidine

C11H17N3 — CID 23103889

IUPAC1-tert-butyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)C(C)(C)C
InChIInChI=1S/C11H17N3/c1-11(2,3)14(10(12)13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H3,12,13)
InChIKeyWHFQICCDVFREKQ-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.18
Rot. Bonds1

About 1-tert-butyl-1-phenylguanidine

1-tert-butyl-1-phenylguanidine (PubChem CID 23103889) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-tert-butyl-1-phenylguanidine.

Molecular Properties

Compound Name1-tert-butyl-1-phenylguanidine
PubChem CID23103889
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-tert-butyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)C(C)(C)C
InChIInChI=1S/C11H17N3/c1-11(2,3)14(10(12)13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H3,12,13)
InChIKeyWHFQICCDVFREKQ-UHFFFAOYSA-N
XLogP2.18
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
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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Related Compounds

1-tert-butyl-1-phenylurea
CID 19102233
1-phenyl-1-(N-phenylanilino)guanidine
CID 68911942
1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide
CID 131849253
1-acetamido-1-phenylguanidine
CID 54163778
(N-carbamimidoylanilino) acetate
CID 141487567
1-benzyl-1-phenylguanidine
CID 9460
1-(4-chlorophenyl)-1-phenylguanidine
CID 138104266
1-carbamimidoyl-3,3-diphenyl-1-(N-phenylanilino)guanidine
CID 67554480
1-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 141469460
1-phenyl-1-prop-2-enylguanidine
CID 95911307
1-(4-tert-butylphenyl)-1-methylguanidine
CID 139724615
ethanol;1-phenyl-1-propan-2-yloxyguanidine
CID 175317381

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-phenylguanidine?
The IUPAC name of 1-tert-butyl-1-phenylguanidine (CID 23103889) is 1-tert-butyl-1-phenylguanidine.
What is the SMILES notation for 1-tert-butyl-1-phenylguanidine?
The canonical SMILES for 1-tert-butyl-1-phenylguanidine is [H]/N=C(\N)N(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-phenylguanidine?
The InChIKey is WHFQICCDVFREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-11(2,3)14(10(12)13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H3,12,13).
What are the key properties of 1-tert-butyl-1-phenylguanidine?
1-tert-butyl-1-phenylguanidine has a molecular weight of 191.28 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-phenylguanidine is sourced from PubChem (CID 23103889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).