2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine

C30H45N9 — CID 159713930

IUPAC2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCc1ccc(CCN=C(N)N)cc1.Cc1cccc(CCN=C(N)N)c1.Cc1ccccc1CCN=C(N)N
InChIInChI=1S/3C10H15N3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12;1-8-3-2-4-9(7-8)5-6-13-10(11)12;1-8-4-2-3-5-9(8)6-7-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13);2-4,7H,5-6H2,1H3,(H4,11,12,13);2-5H,6-7H2,1H3,(H4,11,12,13)
InChIKeyMZENQYZXORIVRJ-UHFFFAOYSA-N
MW531.75 g/mol
LogP2.43
Rot. Bonds9

About 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine

2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine (PubChem CID 159713930) has the molecular formula C30H45N9 and a molecular weight of 531.75 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine
PubChem CID159713930
Molecular FormulaC30H45N9
Molecular Weight531.75 g/mol
Exact Mass531.38
IUPAC Name2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCc1ccc(CCN=C(N)N)cc1.Cc1cccc(CCN=C(N)N)c1.Cc1ccccc1CCN=C(N)N
InChIInChI=1S/3C10H15N3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12;1-8-3-2-4-9(7-8)5-6-13-10(11)12;1-8-4-2-3-5-9(8)6-7-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13);2-4,7H,5-6H2,1H3,(H4,11,12,13);2-5H,6-7H2,1H3,(H4,11,12,13)
InChIKeyMZENQYZXORIVRJ-UHFFFAOYSA-N
XLogP2.43
TPSA193.20 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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

1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
1-[3,4-dimethyl-6-(3-methylphenyl)hexyl]-4-methylbenzene
CID 155693186
1-methyl-2-[5-(4-methylphenyl)pentyl]benzene
CID 173152052
2-[2-(3-hydroxy-4-methylphenyl)ethyl]guanidine
CID 118351548
2-[2-(2,4-dimethylphenyl)ethyl]-1-(2-phenylethyl)guanidine
CID 111075809
2-(3,4-dichlorophenyl)ethanol;2-(3,4-dimethoxyphenyl)ethanol;3-(3,4-dimethoxyphenyl)propan-1-ol;2-(2-methylphenyl)ethanol;2-(3-methylphenyl)ethanol;2-(4-methylphenyl)ethanol
CID 157148610
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
[1-(3-methylphenyl)-5-phenylpentan-3-yl]hydrazine
CID 105285956
2,4-dimethyl-1-[2-(3-methylphenyl)ethyl]benzene
CID 165145096
N'-[2-(3-methylphenyl)ethyl]piperidine-1-carboximidamide
CID 111077789

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine (CID 159713930) is 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine is Cc1ccc(CCN=C(N)N)cc1.Cc1cccc(CCN=C(N)N)c1.Cc1ccccc1CCN=C(N)N.
What is the InChIKey of 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine?
The InChIKey is MZENQYZXORIVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12;1-8-3-2-4-9(7-8)5-6-13-10(11)12;1-8-4-2-3-5-9(8)6-7-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13);2-4,7H,5-6H2,1H3,(H4,11,12,13);2-5H,6-7H2,1H3,(H4,11,12,13).
What are the key properties of 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine?
2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine has a molecular weight of 531.75 g/mol, XLogP of 2.43, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 159713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).