1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine

C15H24N4O3 — CID 111076433

IUPAC1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H24N4O3/c1-3-4-5-6-9-17-15(16)18-11-12-10-13(19(20)21)7-8-14(12)22-2/h7-8,10H,3-6,9,11H2,1-2H3,(H3,16,17,18)
InChIKeyBAMIRKQAPSIODL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.59
Rot. Bonds9

About 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine

1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine (PubChem CID 111076433) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
PubChem CID111076433
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H24N4O3/c1-3-4-5-6-9-17-15(16)18-11-12-10-13(19(20)21)7-8-14(12)22-2/h7-8,10H,3-6,9,11H2,1-2H3,(H3,16,17,18)
InChIKeyBAMIRKQAPSIODL-UHFFFAOYSA-N
XLogP2.59
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111076413
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032462
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721376
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine (CID 111076433) is 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine is CCCCCCN/C(N)=N/Cc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine?
The InChIKey is BAMIRKQAPSIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-4-5-6-9-17-15(16)18-11-12-10-13(19(20)21)7-8-14(12)22-2/h7-8,10H,3-6,9,11H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine?
1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine has a molecular weight of 308.38 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111076433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).