2-methyl-1-[(1S)-1-phenylpropyl]guanidine

C11H17N3 — CID 131145311

IUPAC2-methyl-1-[(1S)-1-phenylpropyl]guanidine
SMILESCC[C@H](N/C(N)=N/C)c1ccccc1
InChIInChI=1S/C11H17N3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H3,12,13,14)/t10-/m0/s1
InChIKeyNBSYYINPNHZBCK-JTQLQIEISA-N
MW191.28 g/mol
LogP1.67
Rot. Bonds3

About 2-methyl-1-[(1S)-1-phenylpropyl]guanidine

2-methyl-1-[(1S)-1-phenylpropyl]guanidine (PubChem CID 131145311) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-methyl-1-[(1S)-1-phenylpropyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1S)-1-phenylpropyl]guanidine
PubChem CID131145311
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-methyl-1-[(1S)-1-phenylpropyl]guanidine
SMILESCC[C@H](N/C(N)=N/C)c1ccccc1
InChIInChI=1S/C11H17N3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H3,12,13,14)/t10-/m0/s1
InChIKeyNBSYYINPNHZBCK-JTQLQIEISA-N
XLogP1.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methyl-1-[(1S)-1-phenylpropyl]guanidine?
The IUPAC name of 2-methyl-1-[(1S)-1-phenylpropyl]guanidine (CID 131145311) is 2-methyl-1-[(1S)-1-phenylpropyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1S)-1-phenylpropyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1S)-1-phenylpropyl]guanidine is CC[C@H](N/C(N)=N/C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[(1S)-1-phenylpropyl]guanidine?
The InChIKey is NBSYYINPNHZBCK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3/c1-3-10(14-11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H3,12,13,14)/t10-/m0/s1.
What are the key properties of 2-methyl-1-[(1S)-1-phenylpropyl]guanidine?
2-methyl-1-[(1S)-1-phenylpropyl]guanidine has a molecular weight of 191.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S)-1-phenylpropyl]guanidine is sourced from PubChem (CID 131145311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).