1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine

C12H28N4 — CID 104886036

IUPAC1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCCC(CC)C(C)N/C(=N/CC(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-11(7-2)10(5)15-12(16-13)14-8-9(3)4/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16)
InChIKeyYUTSGIANFQHFPP-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds6

About 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine

1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine (PubChem CID 104886036) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine
PubChem CID104886036
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCCC(CC)C(C)N/C(=N/CC(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-11(7-2)10(5)15-12(16-13)14-8-9(3)4/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16)
InChIKeyYUTSGIANFQHFPP-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine (CID 104886036) is 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine is CCC(CC)C(C)N/C(=N/CC(C)C)NN.
What is the InChIKey of 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is YUTSGIANFQHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-6-11(7-2)10(5)15-12(16-13)14-8-9(3)4/h9-11H,6-8,13H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine?
1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 228.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethylpentan-2-yl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 104886036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).