1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine

C13H30N4 — CID 102909068

IUPAC1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine
SMILESCCCCN/C(=N\CC(C(C)C)C(C)C)NN
InChIInChI=1S/C13H30N4/c1-6-7-8-15-13(17-14)16-9-12(10(2)3)11(4)5/h10-12H,6-9,14H2,1-5H3,(H2,15,16,17)
InChIKeyIWQZQXBGOFPXOZ-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.12
Rot. Bonds7

About 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine

1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine (PubChem CID 102909068) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine
PubChem CID102909068
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine
SMILESCCCCN/C(=N\CC(C(C)C)C(C)C)NN
InChIInChI=1S/C13H30N4/c1-6-7-8-15-13(17-14)16-9-12(10(2)3)11(4)5/h10-12H,6-9,14H2,1-5H3,(H2,15,16,17)
InChIKeyIWQZQXBGOFPXOZ-UHFFFAOYSA-N
XLogP2.12
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine?
The IUPAC name of 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine (CID 102909068) is 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine?
The canonical SMILES for 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine is CCCCN/C(=N\CC(C(C)C)C(C)C)NN.
What is the InChIKey of 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine?
The InChIKey is IWQZQXBGOFPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-6-7-8-15-13(17-14)16-9-12(10(2)3)11(4)5/h10-12H,6-9,14H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine?
1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine has a molecular weight of 242.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-(3-methyl-2-propan-2-ylbutyl)guanidine is sourced from PubChem (CID 102909068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).