1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine

C15H26N4 — CID 111414913

IUPAC1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(N(C)C)cc1C
InChIInChI=1S/C15H26N4/c1-6-12(3)18-15(16)17-10-13-7-8-14(19(4)5)9-11(13)2/h7-9,12H,6,10H2,1-5H3,(H3,16,17,18)
InChIKeyCTKRGQYTYMOQFV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.26
Rot. Bonds5

About 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine

1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine (PubChem CID 111414913) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine
PubChem CID111414913
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(N(C)C)cc1C
InChIInChI=1S/C15H26N4/c1-6-12(3)18-15(16)17-10-13-7-8-14(19(4)5)9-11(13)2/h7-9,12H,6,10H2,1-5H3,(H3,16,17,18)
InChIKeyCTKRGQYTYMOQFV-UHFFFAOYSA-N
XLogP2.26
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111815041
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
N'-[[4-(dimethylamino)-2-methylphenyl]methyl]morpholine-4-carboximidamide
CID 111815028
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
CID 110919823
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790453
1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110920420
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine (CID 111414913) is 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine is CCC(C)N/C(N)=N/Cc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine?
The InChIKey is CTKRGQYTYMOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-6-12(3)18-15(16)17-10-13-7-8-14(19(4)5)9-11(13)2/h7-9,12H,6,10H2,1-5H3,(H3,16,17,18).
What are the key properties of 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine?
1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine has a molecular weight of 262.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine is sourced from PubChem (CID 111414913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).