(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine

C14H15NO — CID 11218140

IUPAC(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine
SMILESCC(/N=C1\C[C@H]2C=C[C@@H]1O2)c1ccccc1
InChIInChI=1S/C14H15NO/c1-10(11-5-3-2-4-6-11)15-13-9-12-7-8-14(13)16-12/h2-8,10,12,14H,9H2,1H3/b15-13+/t10?,12-,14+/m1/s1
InChIKeyKXIFVLIIVXPDMF-ODZUMNKOSA-N
MW213.28 g/mol
LogP2.92
Rot. Bonds2

About (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine

(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine (PubChem CID 11218140) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine.

Molecular Properties

Compound Name(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine
PubChem CID11218140
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine
SMILESCC(/N=C1\C[C@H]2C=C[C@@H]1O2)c1ccccc1
InChIInChI=1S/C14H15NO/c1-10(11-5-3-2-4-6-11)15-13-9-12-7-8-14(13)16-12/h2-8,10,12,14H,9H2,1H3/b15-13+/t10?,12-,14+/m1/s1
InChIKeyKXIFVLIIVXPDMF-ODZUMNKOSA-N
XLogP2.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,5R)-5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-imine
CID 10868949
trans-(2R,6R)-2,6-dimethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-imine
CID 102093030
1,3-dimethyl-N-[(1R)-1-phenylethyl]imidazolidin-2-imine
CID 101094846
2-(cyclohexylmethyl)-N-[(1R)-1-phenylethyl]cyclopentan-1-imine
CID 10708145
(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564997
methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
CID 91369386
4-tert-butyl-N-(1-phenylethyl)cyclohexan-1-imine
CID 14609244
5-ethyl-2-(1-phenylethylimino)cyclohexane-1-carboxylic acid
CID 123996091
N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]ethane-1,2-diimine
CID 148629310
1-N,1-N,2-N,2-N-tetracyclohexyl-3-(1-phenylethylimino)cyclopropene-1,2-diamine;hydrochloride
CID 140655245
3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine
CID 23279593
(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91435064

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine?
The IUPAC name of (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine (CID 11218140) is (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine.
What is the SMILES notation for (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine?
The canonical SMILES for (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine is CC(/N=C1\C[C@H]2C=C[C@@H]1O2)c1ccccc1.
What is the InChIKey of (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine?
The InChIKey is KXIFVLIIVXPDMF-ODZUMNKOSA-N. The full InChI is InChI=1S/C14H15NO/c1-10(11-5-3-2-4-6-11)15-13-9-12-7-8-14(13)16-12/h2-8,10,12,14H,9H2,1H3/b15-13+/t10?,12-,14+/m1/s1.
What are the key properties of (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine?
(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine has a molecular weight of 213.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine is sourced from PubChem (CID 11218140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).