1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine

C12H28N4 — CID 102909071

IUPAC1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine
SMILESCCCN/C(=N\CC(C(C)C)C(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-7-14-12(16-13)15-8-11(9(2)3)10(4)5/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16)
InChIKeyCAXCGMVVTXFWCH-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds6

About 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine

1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine (PubChem CID 102909071) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine.

Molecular Properties

Compound Name1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine
PubChem CID102909071
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine
SMILESCCCN/C(=N\CC(C(C)C)C(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-7-14-12(16-13)15-8-11(9(2)3)10(4)5/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16)
InChIKeyCAXCGMVVTXFWCH-UHFFFAOYSA-N
XLogP1.73
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine?
The IUPAC name of 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine (CID 102909071) is 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine.
What is the SMILES notation for 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine?
The canonical SMILES for 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine is CCCN/C(=N\CC(C(C)C)C(C)C)NN.
What is the InChIKey of 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine?
The InChIKey is CAXCGMVVTXFWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-6-7-14-12(16-13)15-8-11(9(2)3)10(4)5/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine?
1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methyl-2-propan-2-ylbutyl)-3-propylguanidine is sourced from PubChem (CID 102909071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).