ethyl 4-phenylbutanimidate

C12H17NO — CID 15343276

IUPACethyl 4-phenylbutanimidate
SMILES[H]/N=C(/CCCc1ccccc1)OCC
InChIInChI=1S/C12H17NO/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,13H,2,6,9-10H2,1H3/b13-12-
InChIKeyLPSZKEBPYOPYCG-SEYXRHQNSA-N
MW191.27 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-phenylbutanimidate

ethyl 4-phenylbutanimidate (PubChem CID 15343276) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is ethyl 4-phenylbutanimidate.

Molecular Properties

Compound Nameethyl 4-phenylbutanimidate
PubChem CID15343276
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Nameethyl 4-phenylbutanimidate
SMILES[H]/N=C(/CCCc1ccccc1)OCC
InChIInChI=1S/C12H17NO/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,13H,2,6,9-10H2,1H3/b13-12-
InChIKeyLPSZKEBPYOPYCG-SEYXRHQNSA-N
XLogP3.02
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

Ethyl 2-phenylacetimidate hydrochloride
CID 12218775
(3-Ethoxypropyl)benzene
CID 79929
Methyl 2-phenylethanecarboximidate hydrochloride
CID 12433430
Benzene, (3-propoxypropyl)-
CID 84329
Benzeneethanimidic acid, methyl ester
CID 425538
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-imine
CID 77519307
Methyl 4-(4-fluorophenyl)butanimidate
CID 95437587
(3-Butoxypropyl)benzene
CID 251161
Ethyl 2-phenylethanimidoate
CID 408218
3-Pentoxypropylbenzene
CID 10584426
3-Pent-4-enoxypropylbenzene
CID 11298664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylbutanimidate?
The IUPAC name of ethyl 4-phenylbutanimidate (CID 15343276) is ethyl 4-phenylbutanimidate.
What is the SMILES notation for ethyl 4-phenylbutanimidate?
The canonical SMILES for ethyl 4-phenylbutanimidate is [H]/N=C(/CCCc1ccccc1)OCC.
What is the InChIKey of ethyl 4-phenylbutanimidate?
The InChIKey is LPSZKEBPYOPYCG-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,13H,2,6,9-10H2,1H3/b13-12-.
What are the key properties of ethyl 4-phenylbutanimidate?
ethyl 4-phenylbutanimidate has a molecular weight of 191.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylbutanimidate is sourced from PubChem (CID 15343276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).