2-[(1S)-2-hydroxy-1-phenylethyl]guanidine

C9H13N3O — CID 20729522

IUPAC2-[(1S)-2-hydroxy-1-phenylethyl]guanidine
SMILESNC(N)=N[C@H](CO)c1ccccc1
InChIInChI=1S/C9H13N3O/c10-9(11)12-8(6-13)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H4,10,11,12)/t8-/m1/s1
InChIKeyCCXDCAKQYJTKQV-MRVPVSSYSA-N
MW179.22 g/mol
LogP-0.01
Rot. Bonds3

About 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine

2-[(1S)-2-hydroxy-1-phenylethyl]guanidine (PubChem CID 20729522) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine.

Molecular Properties

Compound Name2-[(1S)-2-hydroxy-1-phenylethyl]guanidine
PubChem CID20729522
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[(1S)-2-hydroxy-1-phenylethyl]guanidine
SMILESNC(N)=N[C@H](CO)c1ccccc1
InChIInChI=1S/C9H13N3O/c10-9(11)12-8(6-13)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H4,10,11,12)/t8-/m1/s1
InChIKeyCCXDCAKQYJTKQV-MRVPVSSYSA-N
XLogP-0.01
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.01
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-[(1S)-2-hydroxy-1-phenylethyl]guanidine?
The IUPAC name of 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine (CID 20729522) is 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine.
What is the SMILES notation for 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine?
The canonical SMILES for 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine is NC(N)=N[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine?
The InChIKey is CCXDCAKQYJTKQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-9(11)12-8(6-13)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H4,10,11,12)/t8-/m1/s1.
What are the key properties of 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine?
2-[(1S)-2-hydroxy-1-phenylethyl]guanidine has a molecular weight of 179.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-hydroxy-1-phenylethyl]guanidine is sourced from PubChem (CID 20729522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).