N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide

C13H18ClN3O — CID 122095345

IUPACN'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide
SMILESCC(O)(C/N=C(\N)N1CCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O/c1-13(18,10-4-2-5-11(14)8-10)9-16-12(15)17-6-3-7-17/h2,4-5,8,18H,3,6-7,9H2,1H3,(H2,15,16)
InChIKeyAIBSPIRRBUZDET-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.57
Rot. Bonds3

About N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide

N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide (PubChem CID 122095345) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide
PubChem CID122095345
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide
SMILESCC(O)(C/N=C(\N)N1CCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O/c1-13(18,10-4-2-5-11(14)8-10)9-16-12(15)17-6-3-7-17/h2,4-5,8,18H,3,6-7,9H2,1H3,(H2,15,16)
InChIKeyAIBSPIRRBUZDET-UHFFFAOYSA-N
XLogP1.57
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

N'-(2-hydroxy-2-phenylpropyl)piperidine-1-carboximidamide
CID 111823571
N'-[2-(3-chlorophenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111088020
N'-(2-hydroxy-2-thiophen-3-ylpropyl)piperidine-1-carboximidamide
CID 111823981
4-(4-chlorophenyl)-N'-(2-hydroxy-2-thiophen-3-ylpropyl)piperazine-1-carboximidamide
CID 111823913
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
N'-(3-chlorophenyl)pyrrolidine-1-carboximidamide
CID 89339520
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
N'-(2-methoxy-2-phenylpropyl)pyrrolidine-1-carboximidamide;hydrobromide
CID 155951721
N'-(2-hydroxy-2-thiophen-3-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 111823918
N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119148462
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
N'-[2-(4-chlorophenyl)-2-ethylbutyl]morpholine-4-carboximidamide;hydroiodide
CID 111097140

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide?
The IUPAC name of N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide (CID 122095345) is N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide is CC(O)(C/N=C(\N)N1CCC1)c1cccc(Cl)c1.
What is the InChIKey of N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide?
The InChIKey is AIBSPIRRBUZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-13(18,10-4-2-5-11(14)8-10)9-16-12(15)17-6-3-7-17/h2,4-5,8,18H,3,6-7,9H2,1H3,(H2,15,16).
What are the key properties of N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide?
N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide has a molecular weight of 267.76 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenyl)-2-hydroxypropyl]azetidine-1-carboximidamide is sourced from PubChem (CID 122095345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).