1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine

C11H21N3 — CID 130481558

IUPAC1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine
SMILESC#CC(/N=C(\N)NC(C)(C)C)C(C)C
InChIInChI=1S/C11H21N3/c1-7-9(8(2)3)13-10(12)14-11(4,5)6/h1,8-9H,2-6H3,(H3,12,13,14)
InChIKeyIKTWSPDXDQPCPZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.35
Rot. Bonds2

About 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine

1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine (PubChem CID 130481558) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine
PubChem CID130481558
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine
SMILESC#CC(/N=C(\N)NC(C)(C)C)C(C)C
InChIInChI=1S/C11H21N3/c1-7-9(8(2)3)13-10(12)14-11(4,5)6/h1,8-9H,2-6H3,(H3,12,13,14)
InChIKeyIKTWSPDXDQPCPZ-UHFFFAOYSA-N
XLogP1.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine?
The IUPAC name of 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine (CID 130481558) is 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine is C#CC(/N=C(\N)NC(C)(C)C)C(C)C.
What is the InChIKey of 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine?
The InChIKey is IKTWSPDXDQPCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-7-9(8(2)3)13-10(12)14-11(4,5)6/h1,8-9H,2-6H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine?
1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine has a molecular weight of 195.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine is sourced from PubChem (CID 130481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).