2-(4,4-dimethylhexan-2-yl)guanidine

C9H21N3 — CID 129199709

IUPAC2-(4,4-dimethylhexan-2-yl)guanidine
SMILESCCC(C)(C)CC(C)N=C(N)N
InChIInChI=1S/C9H21N3/c1-5-9(3,4)6-7(2)12-8(10)11/h7H,5-6H2,1-4H3,(H4,10,11,12)
InChIKeyDREQSHGBVSYYJJ-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.47
Rot. Bonds4

About 2-(4,4-dimethylhexan-2-yl)guanidine

2-(4,4-dimethylhexan-2-yl)guanidine (PubChem CID 129199709) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-(4,4-dimethylhexan-2-yl)guanidine.

Molecular Properties

Compound Name2-(4,4-dimethylhexan-2-yl)guanidine
PubChem CID129199709
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-(4,4-dimethylhexan-2-yl)guanidine
SMILESCCC(C)(C)CC(C)N=C(N)N
InChIInChI=1S/C9H21N3/c1-5-9(3,4)6-7(2)12-8(10)11/h7H,5-6H2,1-4H3,(H4,10,11,12)
InChIKeyDREQSHGBVSYYJJ-UHFFFAOYSA-N
XLogP1.47
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylhexan-2-yl)guanidine?
The IUPAC name of 2-(4,4-dimethylhexan-2-yl)guanidine (CID 129199709) is 2-(4,4-dimethylhexan-2-yl)guanidine.
What is the SMILES notation for 2-(4,4-dimethylhexan-2-yl)guanidine?
The canonical SMILES for 2-(4,4-dimethylhexan-2-yl)guanidine is CCC(C)(C)CC(C)N=C(N)N.
What is the InChIKey of 2-(4,4-dimethylhexan-2-yl)guanidine?
The InChIKey is DREQSHGBVSYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-5-9(3,4)6-7(2)12-8(10)11/h7H,5-6H2,1-4H3,(H4,10,11,12).
What are the key properties of 2-(4,4-dimethylhexan-2-yl)guanidine?
2-(4,4-dimethylhexan-2-yl)guanidine has a molecular weight of 171.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylhexan-2-yl)guanidine is sourced from PubChem (CID 129199709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).