1-amino-2-methyl-3-(5-methylhexyl)guanidine

C9H22N4 — CID 104882389

IUPAC1-amino-2-methyl-3-(5-methylhexyl)guanidine
SMILESC/N=C(\NN)NCCCCC(C)C
InChIInChI=1S/C9H22N4/c1-8(2)6-4-5-7-12-9(11-3)13-10/h8H,4-7,10H2,1-3H3,(H2,11,12,13)
InChIKeyVISUVXKOWHHVGT-UHFFFAOYSA-N
MW186.30 g/mol
LogP0.85
Rot. Bonds5

About 1-amino-2-methyl-3-(5-methylhexyl)guanidine

1-amino-2-methyl-3-(5-methylhexyl)guanidine (PubChem CID 104882389) has the molecular formula C9H22N4 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-amino-2-methyl-3-(5-methylhexyl)guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-(5-methylhexyl)guanidine
PubChem CID104882389
Molecular FormulaC9H22N4
Molecular Weight186.30 g/mol
Exact Mass186.18
IUPAC Name1-amino-2-methyl-3-(5-methylhexyl)guanidine
SMILESC/N=C(\NN)NCCCCC(C)C
InChIInChI=1S/C9H22N4/c1-8(2)6-4-5-7-12-9(11-3)13-10/h8H,4-7,10H2,1-3H3,(H2,11,12,13)
InChIKeyVISUVXKOWHHVGT-UHFFFAOYSA-N
XLogP0.85
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.85
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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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
1-amino-3-butyl-2-(7-methyloctyl)guanidine
CID 114004522
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
1-amino-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 104882256
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 111573707
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-3-(5-methylhexyl)guanidine?
The IUPAC name of 1-amino-2-methyl-3-(5-methylhexyl)guanidine (CID 104882389) is 1-amino-2-methyl-3-(5-methylhexyl)guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-(5-methylhexyl)guanidine?
The canonical SMILES for 1-amino-2-methyl-3-(5-methylhexyl)guanidine is C/N=C(\NN)NCCCCC(C)C.
What is the InChIKey of 1-amino-2-methyl-3-(5-methylhexyl)guanidine?
The InChIKey is VISUVXKOWHHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4/c1-8(2)6-4-5-7-12-9(11-3)13-10/h8H,4-7,10H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-amino-2-methyl-3-(5-methylhexyl)guanidine?
1-amino-2-methyl-3-(5-methylhexyl)guanidine has a molecular weight of 186.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-(5-methylhexyl)guanidine is sourced from PubChem (CID 104882389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).