1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine

C16H27N3 — CID 109467640

IUPAC1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N3/c1-15(2,3)12-7-9-13(10-8-12)16(4,5)11-19-14(17)18-6/h7-10H,11H2,1-6H3,(H3,17,18,19)
InChIKeyHDXQVBCZEZWHAI-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.80
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine

1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 109467640) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID109467640
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N3/c1-15(2,3)12-7-9-13(10-8-12)16(4,5)11-19-14(17)18-6/h7-10H,11H2,1-6H3,(H3,17,18,19)
InChIKeyHDXQVBCZEZWHAI-UHFFFAOYSA-N
XLogP2.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.80
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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Related Compounds

2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
CID 111107736
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
[2-methyl-2-(4-propan-2-ylphenyl)propyl]urea
CID 115168740
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111125676
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 110945718
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179684
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109465078
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine (CID 109467640) is 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine is C/N=C(\N)NCC(C)(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is HDXQVBCZEZWHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-15(2,3)12-7-9-13(10-8-12)16(4,5)11-19-14(17)18-6/h7-10H,11H2,1-6H3,(H3,17,18,19).
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine?
1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 261.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 109467640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).