1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

C13H20N4O2 — CID 110966032

IUPAC1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)(C)C
InChIInChI=1S/C13H20N4O2/c1-13(2,3)16-12(14-4)15-9-10-6-5-7-11(8-10)17(18)19/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyAANAWZDMKZWHGQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.06
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 110966032) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID110966032
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)(C)C
InChIInChI=1S/C13H20N4O2/c1-13(2,3)16-12(14-4)15-9-10-6-5-7-11(8-10)17(18)19/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyAANAWZDMKZWHGQ-UHFFFAOYSA-N
XLogP2.06
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.06
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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111938597
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319819
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 110967336

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 110966032) is 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is AANAWZDMKZWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)16-12(14-4)15-9-10-6-5-7-11(8-10)17(18)19/h5-8H,9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 264.33 g/mol, XLogP of 2.06, 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-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 110966032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).