1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C15H24N4O2 — CID 111890581

IUPAC1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-4-12(5-2)10-17-15(16-3)18-11-13-8-6-7-9-14(13)19(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,17,18)
InChIKeyAZXRFRXZVILKGP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.70
Rot. Bonds7

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

1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111890581) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111890581
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-4-12(5-2)10-17-15(16-3)18-11-13-8-6-7-9-14(13)19(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,17,18)
InChIKeyAZXRFRXZVILKGP-UHFFFAOYSA-N
XLogP2.70
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.70
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-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677371
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
CID 111609222
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938845
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111890581) is 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is CCC(CC)CN/C(=N\C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is AZXRFRXZVILKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-4-12(5-2)10-17-15(16-3)18-11-13-8-6-7-9-14(13)19(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 292.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111890581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).