1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine

C13H27N3 — CID 110982625

IUPAC1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCC(C)(C)C
InChIInChI=1S/C13H27N3/c1-6-10-15-12(14-5)16-11-8-7-9-13(2,3)4/h6H,1,7-11H2,2-5H3,(H2,14,15,16)
InChIKeyXNABCQOAWMVXQR-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.55
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine

1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine (PubChem CID 110982625) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
PubChem CID110982625
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCC(C)(C)C
InChIInChI=1S/C13H27N3/c1-6-10-15-12(14-5)16-11-8-7-9-13(2,3)4/h6H,1,7-11H2,2-5H3,(H2,14,15,16)
InChIKeyXNABCQOAWMVXQR-UHFFFAOYSA-N
XLogP2.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxypentyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110980690
1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606417
2-methyl-1-prop-2-enyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110980497
2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111826455
1-tert-butyl-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 130618823
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
CID 110980541
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-prop-2-enylguanidine
CID 110982045
2-methyl-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 130692700
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine (CID 110982625) is 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCCC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine?
The InChIKey is XNABCQOAWMVXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-6-10-15-12(14-5)16-11-8-7-9-13(2,3)4/h6H,1,7-11H2,2-5H3,(H2,14,15,16).
What are the key properties of 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine?
1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110982625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).