1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid

C9H15N5O3 — CID 23618037

IUPAC1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid
SMILESCc1ccc(C/N=C(\N)NN)cc1.O=[N+]([O-])O
InChIInChI=1S/C9H14N4.HNO3/c1-7-2-4-8(5-3-7)6-12-9(10)13-11;2-1(3)4/h2-5H,6,11H2,1H3,(H3,10,12,13);(H,2,3,4)
InChIKeySBOXKJMKCAVWCF-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.07
Rot. Bonds2

About 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid

1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid (PubChem CID 23618037) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid.

Molecular Properties

Compound Name1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid
PubChem CID23618037
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid
SMILESCc1ccc(C/N=C(\N)NN)cc1.O=[N+]([O-])O
InChIInChI=1S/C9H14N4.HNO3/c1-7-2-4-8(5-3-7)6-12-9(10)13-11;2-1(3)4/h2-5H,6,11H2,1H3,(H3,10,12,13);(H,2,3,4)
InChIKeySBOXKJMKCAVWCF-UHFFFAOYSA-N
XLogP-0.07
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride
CID 162304757
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-amino-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512550
1-amino-2-(pyridin-4-ylmethyl)guanidine
CID 23471425
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-fluoro-1-(4-methylphenyl)guanidine;nitric acid
CID 173196737
2-(4-methylphenyl)guanidine;nitric acid
CID 12910055
1-nitro-2-(pyridin-4-ylmethyl)guanidine
CID 13382812
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid?
The IUPAC name of 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid (CID 23618037) is 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid.
What is the SMILES notation for 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid?
The canonical SMILES for 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid is Cc1ccc(C/N=C(\N)NN)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid?
The InChIKey is SBOXKJMKCAVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4.HNO3/c1-7-2-4-8(5-3-7)6-12-9(10)13-11;2-1(3)4/h2-5H,6,11H2,1H3,(H3,10,12,13);(H,2,3,4).
What are the key properties of 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid?
1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid has a molecular weight of 241.25 g/mol, XLogP of -0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid is sourced from PubChem (CID 23618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).