1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine

C12H17ClN4O2 — CID 119161116

IUPAC1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN4O2/c1-12(2,3)16-11(14)15-7-8-6-9(17(18)19)4-5-10(8)13/h4-6H,7H2,1-3H3,(H3,14,15,16)
InChIKeyFUDITTVJHXRGBP-UHFFFAOYSA-N
MW284.75 g/mol
LogP2.45
Rot. Bonds3

About 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine

1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine (PubChem CID 119161116) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine
PubChem CID119161116
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN4O2/c1-12(2,3)16-11(14)15-7-8-6-9(17(18)19)4-5-10(8)13/h4-6H,7H2,1-3H3,(H3,14,15,16)
InChIKeyFUDITTVJHXRGBP-UHFFFAOYSA-N
XLogP2.45
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.45
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-[(4-nitrophenyl)methyl]guanidine
CID 62363744
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine (CID 119161116) is 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine?
The InChIKey is FUDITTVJHXRGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-12(2,3)16-11(14)15-7-8-6-9(17(18)19)4-5-10(8)13/h4-6H,7H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine?
1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine has a molecular weight of 284.75 g/mol, XLogP of 2.45, 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-[(2-chloro-5-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 119161116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).