1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine

C12H27N3 — CID 63925910

IUPAC1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)CCC(C)N/C(N)=N/CC(C)C
InChIInChI=1S/C12H27N3/c1-9(2)6-7-11(5)15-12(13)14-8-10(3)4/h9-11H,6-8H2,1-5H3,(H3,13,14,15)
InChIKeyDQXHIYAGZQCYKV-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.37
Rot. Bonds6

About 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine

1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine (PubChem CID 63925910) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
PubChem CID63925910
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)CCC(C)N/C(N)=N/CC(C)C
InChIInChI=1S/C12H27N3/c1-9(2)6-7-11(5)15-12(13)14-8-10(3)4/h9-11H,6-8H2,1-5H3,(H3,13,14,15)
InChIKeyDQXHIYAGZQCYKV-UHFFFAOYSA-N
XLogP2.37
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-Aminohexyl)-1-(3-methylbutyl)guanidine
CID 24879514
2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
CID 95300576
1-Cyclopentyl-3-(2-cyclopropylethyl)-2-methylguanidine
CID 99814333
1-Cyclohexyl-2-(3-methyl-2-propan-2-ylbutyl) guanidine
CID 102913365
1-(5,5-Dimethylhexan-2-yl)-3-(3-fluoropropyl)-2-methylguanidine
CID 109501055
1-(5,5-Dimethylhexan-2-yl)-3-ethyl-2-(3-fluoropropyl)guanidine
CID 109501643
2-(2,2-Difluoroethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111757715
2-Methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778385
1-Ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778446
1-Ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111778447
2-Methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778448
2-Methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778449

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine (CID 63925910) is 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine is CC(C)CCC(C)N/C(N)=N/CC(C)C.
What is the InChIKey of 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is DQXHIYAGZQCYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-9(2)6-7-11(5)15-12(13)14-8-10(3)4/h9-11H,6-8H2,1-5H3,(H3,13,14,15).
What are the key properties of 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine?
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 63925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).