1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

C16H24N4 — CID 111816320

IUPAC1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(N2CC=CC2)c1
InChIInChI=1S/C16H24N4/c1-16(2,3)19-15(17)18-12-13-7-6-8-14(11-13)20-9-4-5-10-20/h4-8,11H,9-10,12H2,1-3H3,(H3,17,18,19)
InChIKeyJLOGCJRQWQNNIV-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.27
Rot. Bonds3

About 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (PubChem CID 111816320) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
PubChem CID111816320
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(N2CC=CC2)c1
InChIInChI=1S/C16H24N4/c1-16(2,3)19-15(17)18-12-13-7-6-8-14(11-13)20-9-4-5-10-20/h4-8,11H,9-10,12H2,1-3H3,(H3,17,18,19)
InChIKeyJLOGCJRQWQNNIV-UHFFFAOYSA-N
XLogP2.27
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111816229
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111466070
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816249
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (CID 111816320) is 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1cccc(N2CC=CC2)c1.
What is the InChIKey of 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The InChIKey is JLOGCJRQWQNNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2,3)19-15(17)18-12-13-7-6-8-14(11-13)20-9-4-5-10-20/h4-8,11H,9-10,12H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine has a molecular weight of 272.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111816320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).