2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine

C15H23N3O — CID 75371442

IUPAC2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1CO)NC(C)C
InChIInChI=1S/C15H23N3O/c1-4-9-16-15(18-12(2)3)17-10-13-7-5-6-8-14(13)11-19/h4-8,12,19H,1,9-11H2,2-3H3,(H2,16,17,18)
InChIKeyZMFONBUATPPADK-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.81
Rot. Bonds6

About 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine

2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine (PubChem CID 75371442) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine
PubChem CID75371442
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1CO)NC(C)C
InChIInChI=1S/C15H23N3O/c1-4-9-16-15(18-12(2)3)17-10-13-7-5-6-8-14(13)11-19/h4-8,12,19H,1,9-11H2,2-3H3,(H2,16,17,18)
InChIKeyZMFONBUATPPADK-UHFFFAOYSA-N
XLogP1.81
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine?
The IUPAC name of 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine (CID 75371442) is 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccccc1CO)NC(C)C.
What is the InChIKey of 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine?
The InChIKey is ZMFONBUATPPADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-9-16-15(18-12(2)3)17-10-13-7-5-6-8-14(13)11-19/h4-8,12,19H,1,9-11H2,2-3H3,(H2,16,17,18).
What are the key properties of 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine?
2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine has a molecular weight of 261.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)phenyl]methyl]-1-propan-2-yl-3-prop-2-enylguanidine is sourced from PubChem (CID 75371442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).