1-amino-2-hexan-3-ylguanidine

C7H18N4 — CID 64868841

IUPAC1-amino-2-hexan-3-ylguanidine
SMILESCCCC(CC)/N=C(\N)NN
InChIInChI=1S/C7H18N4/c1-3-5-6(4-2)10-7(8)11-9/h6H,3-5,9H2,1-2H3,(H3,8,10,11)
InChIKeyKRUSZQYNNBXVTK-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.34
Rot. Bonds4

About 1-amino-2-hexan-3-ylguanidine

1-amino-2-hexan-3-ylguanidine (PubChem CID 64868841) has the molecular formula C7H18N4 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-amino-2-hexan-3-ylguanidine.

Molecular Properties

Compound Name1-amino-2-hexan-3-ylguanidine
PubChem CID64868841
Molecular FormulaC7H18N4
Molecular Weight158.25 g/mol
Exact Mass158.15
IUPAC Name1-amino-2-hexan-3-ylguanidine
SMILESCCCC(CC)/N=C(\N)NN
InChIInChI=1S/C7H18N4/c1-3-5-6(4-2)10-7(8)11-9/h6H,3-5,9H2,1-2H3,(H3,8,10,11)
InChIKeyKRUSZQYNNBXVTK-UHFFFAOYSA-N
XLogP0.34
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.34
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-hexan-3-ylguanidine?
The IUPAC name of 1-amino-2-hexan-3-ylguanidine (CID 64868841) is 1-amino-2-hexan-3-ylguanidine.
What is the SMILES notation for 1-amino-2-hexan-3-ylguanidine?
The canonical SMILES for 1-amino-2-hexan-3-ylguanidine is CCCC(CC)/N=C(\N)NN.
What is the InChIKey of 1-amino-2-hexan-3-ylguanidine?
The InChIKey is KRUSZQYNNBXVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N4/c1-3-5-6(4-2)10-7(8)11-9/h6H,3-5,9H2,1-2H3,(H3,8,10,11).
What are the key properties of 1-amino-2-hexan-3-ylguanidine?
1-amino-2-hexan-3-ylguanidine has a molecular weight of 158.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-hexan-3-ylguanidine is sourced from PubChem (CID 64868841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).