N-[(1S)-1-phenylethyl]furan-3-imine

C12H13NO — CID 22870124

IUPACN-[(1S)-1-phenylethyl]furan-3-imine
SMILESC[C@H](/N=C1/C=COC1)c1ccccc1
InChIInChI=1S/C12H13NO/c1-10(11-5-3-2-4-6-11)13-12-7-8-14-9-12/h2-8,10H,9H2,1H3/b13-12-/t10-/m0/s1
InChIKeyYBBHZRBXLFBCBZ-AGKQBQDBSA-N
MW187.24 g/mol
LogP2.73
Rot. Bonds2

About N-[(1S)-1-phenylethyl]furan-3-imine

N-[(1S)-1-phenylethyl]furan-3-imine (PubChem CID 22870124) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]furan-3-imine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]furan-3-imine
PubChem CID22870124
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-[(1S)-1-phenylethyl]furan-3-imine
SMILESC[C@H](/N=C1/C=COC1)c1ccccc1
InChIInChI=1S/C12H13NO/c1-10(11-5-3-2-4-6-11)13-12-7-8-14-9-12/h2-8,10H,9H2,1H3/b13-12-/t10-/m0/s1
InChIKeyYBBHZRBXLFBCBZ-AGKQBQDBSA-N
XLogP2.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]furan-3-imine?
The IUPAC name of N-[(1S)-1-phenylethyl]furan-3-imine (CID 22870124) is N-[(1S)-1-phenylethyl]furan-3-imine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]furan-3-imine?
The canonical SMILES for N-[(1S)-1-phenylethyl]furan-3-imine is C[C@H](/N=C1/C=COC1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]furan-3-imine?
The InChIKey is YBBHZRBXLFBCBZ-AGKQBQDBSA-N. The full InChI is InChI=1S/C12H13NO/c1-10(11-5-3-2-4-6-11)13-12-7-8-14-9-12/h2-8,10H,9H2,1H3/b13-12-/t10-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]furan-3-imine?
N-[(1S)-1-phenylethyl]furan-3-imine has a molecular weight of 187.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]furan-3-imine is sourced from PubChem (CID 22870124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).