2-hexyl-1-(3-methylphenyl)guanidine

C14H23N3 — CID 111023793

IUPAC2-hexyl-1-(3-methylphenyl)guanidine
SMILESCCCCCC/N=C(\N)Nc1cccc(C)c1
InChIInChI=1S/C14H23N3/c1-3-4-5-6-10-16-14(15)17-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3,(H3,15,16,17)
InChIKeyKCLIAOBILMSVCC-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.30
Rot. Bonds6

About 2-hexyl-1-(3-methylphenyl)guanidine

2-hexyl-1-(3-methylphenyl)guanidine (PubChem CID 111023793) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-hexyl-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-hexyl-1-(3-methylphenyl)guanidine
PubChem CID111023793
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-hexyl-1-(3-methylphenyl)guanidine
SMILESCCCCCC/N=C(\N)Nc1cccc(C)c1
InChIInChI=1S/C14H23N3/c1-3-4-5-6-10-16-14(15)17-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3,(H3,15,16,17)
InChIKeyKCLIAOBILMSVCC-UHFFFAOYSA-N
XLogP3.30
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.30
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'}

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Related Compounds

2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-dodecyl-1-phenylguanidine
CID 101076594
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
CID 111026897
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-hexyl-1-(3-methylphenyl)guanidine (CID 111023793) is 2-hexyl-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-hexyl-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-hexyl-1-(3-methylphenyl)guanidine is CCCCCC/N=C(\N)Nc1cccc(C)c1.
What is the InChIKey of 2-hexyl-1-(3-methylphenyl)guanidine?
The InChIKey is KCLIAOBILMSVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-4-5-6-10-16-14(15)17-13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-hexyl-1-(3-methylphenyl)guanidine?
2-hexyl-1-(3-methylphenyl)guanidine has a molecular weight of 233.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111023793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).