3-amino-2-butyl-1-cyclohexyl-1-methylguanidine

C12H26N4 — CID 104883178

IUPAC3-amino-2-butyl-1-cyclohexyl-1-methylguanidine
SMILESCCCC/N=C(\NN)N(C)C1CCCCC1
InChIInChI=1S/C12H26N4/c1-3-4-10-14-12(15-13)16(2)11-8-6-5-7-9-11/h11H,3-10,13H2,1-2H3,(H,14,15)
InChIKeyMJKSPCKPMVZREH-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.87
Rot. Bonds4

About 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine

3-amino-2-butyl-1-cyclohexyl-1-methylguanidine (PubChem CID 104883178) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-cyclohexyl-1-methylguanidine
PubChem CID104883178
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name3-amino-2-butyl-1-cyclohexyl-1-methylguanidine
SMILESCCCC/N=C(\NN)N(C)C1CCCCC1
InChIInChI=1S/C12H26N4/c1-3-4-10-14-12(15-13)16(2)11-8-6-5-7-9-11/h11H,3-10,13H2,1-2H3,(H,14,15)
InChIKeyMJKSPCKPMVZREH-UHFFFAOYSA-N
XLogP1.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine?
The IUPAC name of 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine (CID 104883178) is 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine.
What is the SMILES notation for 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine?
The canonical SMILES for 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine is CCCC/N=C(\NN)N(C)C1CCCCC1.
What is the InChIKey of 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine?
The InChIKey is MJKSPCKPMVZREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-3-4-10-14-12(15-13)16(2)11-8-6-5-7-9-11/h11H,3-10,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine?
3-amino-2-butyl-1-cyclohexyl-1-methylguanidine has a molecular weight of 226.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-cyclohexyl-1-methylguanidine is sourced from PubChem (CID 104883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).