2-amino-1-(hydroxymethyl)-1-phenylguanidine

C8H12N4O — CID 141002742

IUPAC2-amino-1-(hydroxymethyl)-1-phenylguanidine
SMILESN/N=C(\N)N(CO)c1ccccc1
InChIInChI=1S/C8H12N4O/c9-8(11-10)12(6-13)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H2,9,11)
InChIKeyLJVDOUDEEIDCGE-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.37
Rot. Bonds2

About 2-amino-1-(hydroxymethyl)-1-phenylguanidine

2-amino-1-(hydroxymethyl)-1-phenylguanidine (PubChem CID 141002742) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-amino-1-(hydroxymethyl)-1-phenylguanidine.

Molecular Properties

Compound Name2-amino-1-(hydroxymethyl)-1-phenylguanidine
PubChem CID141002742
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2-amino-1-(hydroxymethyl)-1-phenylguanidine
SMILESN/N=C(\N)N(CO)c1ccccc1
InChIInChI=1S/C8H12N4O/c9-8(11-10)12(6-13)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H2,9,11)
InChIKeyLJVDOUDEEIDCGE-UHFFFAOYSA-N
XLogP-0.37
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-benzyl-1-phenylguanidine;hydroiodide
CID 54598495
hydroxymethyl(phenyl)carbamic acid
CID 69165687
3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-butyl-2-methyl-1-phenylguanidine
CID 64586951
1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine
CID 66813019
2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
1-benzyl-1-phenylguanidine
CID 9460
N'-aminobenzenecarboximidamide
CID 5474957
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
N-(2-amino-2-oxoethyl)-N-phenyl-1-benzothiophene-2-carboxamide
CID 17499352

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(hydroxymethyl)-1-phenylguanidine?
The IUPAC name of 2-amino-1-(hydroxymethyl)-1-phenylguanidine (CID 141002742) is 2-amino-1-(hydroxymethyl)-1-phenylguanidine.
What is the SMILES notation for 2-amino-1-(hydroxymethyl)-1-phenylguanidine?
The canonical SMILES for 2-amino-1-(hydroxymethyl)-1-phenylguanidine is N/N=C(\N)N(CO)c1ccccc1.
What is the InChIKey of 2-amino-1-(hydroxymethyl)-1-phenylguanidine?
The InChIKey is LJVDOUDEEIDCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c9-8(11-10)12(6-13)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H2,9,11).
What are the key properties of 2-amino-1-(hydroxymethyl)-1-phenylguanidine?
2-amino-1-(hydroxymethyl)-1-phenylguanidine has a molecular weight of 180.21 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(hydroxymethyl)-1-phenylguanidine is sourced from PubChem (CID 141002742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).