2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide

C12H19IN4O2 — CID 111227368

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C12H18N4O2.HI/c1-3-8-14-12(13-2)15-9-10-6-4-5-7-11(10)16(17)18;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15);1H
InChIKeyYXEVGOOOYYHXKI-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.29
Rot. Bonds5

About 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide

2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111227368) has the molecular formula C12H19IN4O2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111227368
Molecular FormulaC12H19IN4O2
Molecular Weight378.21 g/mol
Exact Mass378.06
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C12H18N4O2.HI/c1-3-8-14-12(13-2)15-9-10-6-4-5-7-11(10)16(17)18;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15);1H
InChIKeyYXEVGOOOYYHXKI-UHFFFAOYSA-N
XLogP2.29
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.29
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': 'iodine', '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-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide (CID 111227368) is 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is YXEVGOOOYYHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.HI/c1-3-8-14-12(13-2)15-9-10-6-4-5-7-11(10)16(17)18;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 378.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).