1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine

C12H18N4O2 — CID 62363744

IUPAC1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)15-11(13)14-8-9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3,(H3,13,14,15)
InChIKeyVENNVXCAQZDZEE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.80
Rot. Bonds3

About 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine

1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 62363744) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID62363744
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)15-11(13)14-8-9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3,(H3,13,14,15)
InChIKeyVENNVXCAQZDZEE-UHFFFAOYSA-N
XLogP1.80
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine
CID 119161116
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046400
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851
1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111066714
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine (CID 62363744) is 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is VENNVXCAQZDZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)15-11(13)14-8-9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine?
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 250.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 62363744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).