2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine

C9H12ClN3O — CID 130927020

IUPAC2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine
SMILESNC(N)=NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3O/c10-7-3-1-6(2-4-7)8(5-14)13-9(11)12/h1-4,8,14H,5H2,(H4,11,12,13)
InChIKeyPPIBFKCRBDQLSD-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.65
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine

2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 130927020) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine
PubChem CID130927020
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine
SMILESNC(N)=NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3O/c10-7-3-1-6(2-4-7)8(5-14)13-9(11)12/h1-4,8,14H,5H2,(H4,11,12,13)
InChIKeyPPIBFKCRBDQLSD-UHFFFAOYSA-N
XLogP0.65
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine (CID 130927020) is 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine is NC(N)=NC(CO)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is PPIBFKCRBDQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-7-3-1-6(2-4-7)8(5-14)13-9(11)12/h1-4,8,14H,5H2,(H4,11,12,13).
What are the key properties of 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine?
2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 213.67 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 130927020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).