ethanol;2-phenylguanidine

C9H15N3O — CID 172840613

IUPACethanol;2-phenylguanidine
SMILESCCO.NC(N)=Nc1ccccc1
InChIInChI=1S/C7H9N3.C2H6O/c8-7(9)10-6-4-2-1-3-5-6;1-2-3/h1-5H,(H4,8,9,10);3H,2H2,1H3
InChIKeyWSYAIERGUYIHCU-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.59
Rot. Bonds1

About ethanol;2-phenylguanidine

ethanol;2-phenylguanidine (PubChem CID 172840613) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is ethanol;2-phenylguanidine.

Molecular Properties

Compound Nameethanol;2-phenylguanidine
PubChem CID172840613
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Nameethanol;2-phenylguanidine
SMILESCCO.NC(N)=Nc1ccccc1
InChIInChI=1S/C7H9N3.C2H6O/c8-7(9)10-6-4-2-1-3-5-6;1-2-3/h1-5H,(H4,8,9,10);3H,2H2,1H3
InChIKeyWSYAIERGUYIHCU-UHFFFAOYSA-N
XLogP0.59
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-phenylguanidine);dihydrochloride
CID 160984545
deuteriomethane;ethane;2-phenylguanidine
CID 91130505
2-(4-benzylphenyl)guanidine;hydrochloride
CID 52946573
didodecyl hydrogen phosphate;2-phenylguanidine
CID 160860640
2-phenyliminopropane-1,3-diol
CID 159189915
1-ethyl-1-(2-methylphenyl)-2-phenylguanidine
CID 62362486
aniline;ethanol
CID 22137766
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
N'-(4-phenylphenyl)propanimidamide
CID 63178783
3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
CID 70542552
azane;2-(4-methylphenyl)guanidine
CID 172751004
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500

Frequently Asked Questions

What is the IUPAC name of ethanol;2-phenylguanidine?
The IUPAC name of ethanol;2-phenylguanidine (CID 172840613) is ethanol;2-phenylguanidine.
What is the SMILES notation for ethanol;2-phenylguanidine?
The canonical SMILES for ethanol;2-phenylguanidine is CCO.NC(N)=Nc1ccccc1.
What is the InChIKey of ethanol;2-phenylguanidine?
The InChIKey is WSYAIERGUYIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C2H6O/c8-7(9)10-6-4-2-1-3-5-6;1-2-3/h1-5H,(H4,8,9,10);3H,2H2,1H3.
What are the key properties of ethanol;2-phenylguanidine?
ethanol;2-phenylguanidine has a molecular weight of 181.24 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-phenylguanidine is sourced from PubChem (CID 172840613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).