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

C13H19IN4O2 — CID 111867693

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC1CC1.I
InChIInChI=1S/C13H18N4O2.HI/c1-14-13(15-8-10-6-7-10)16-9-11-4-2-3-5-12(11)17(18)19;/h2-5,10H,6-9H2,1H3,(H2,14,15,16);1H
InChIKeyLDEBOIJCVGYNJM-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.29
Rot. Bonds5

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

1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111867693) has the molecular formula C13H19IN4O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111867693
Molecular FormulaC13H19IN4O2
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC1CC1.I
InChIInChI=1S/C13H18N4O2.HI/c1-14-13(15-8-10-6-7-10)16-9-11-4-2-3-5-12(11)17(18)19;/h2-5,10H,6-9H2,1H3,(H2,14,15,16);1H
InChIKeyLDEBOIJCVGYNJM-UHFFFAOYSA-N
XLogP2.29
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
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

2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
CID 111609222
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
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-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111867693) is 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1[N+](=O)[O-])NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is LDEBOIJCVGYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2.HI/c1-14-13(15-8-10-6-7-10)16-9-11-4-2-3-5-12(11)17(18)19;/h2-5,10H,6-9H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 390.23 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 1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111867693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).