methyl 3-phenylpropanimidate

C10H13NO — CID 21273005

IUPACmethyl 3-phenylpropanimidate
SMILES[H]/N=C(/CCc1ccccc1)OC
InChIInChI=1S/C10H13NO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/b11-10-
InChIKeyABNUKYWBLPPMFM-KHPPLWFESA-N
MW163.22 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-phenylpropanimidate

methyl 3-phenylpropanimidate (PubChem CID 21273005) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is methyl 3-phenylpropanimidate.

Molecular Properties

Compound Namemethyl 3-phenylpropanimidate
PubChem CID21273005
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Namemethyl 3-phenylpropanimidate
SMILES[H]/N=C(/CCc1ccccc1)OC
InChIInChI=1S/C10H13NO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/b11-10-
InChIKeyABNUKYWBLPPMFM-KHPPLWFESA-N
XLogP2.24
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylpropanimidate?
The IUPAC name of methyl 3-phenylpropanimidate (CID 21273005) is methyl 3-phenylpropanimidate.
What is the SMILES notation for methyl 3-phenylpropanimidate?
The canonical SMILES for methyl 3-phenylpropanimidate is [H]/N=C(/CCc1ccccc1)OC.
What is the InChIKey of methyl 3-phenylpropanimidate?
The InChIKey is ABNUKYWBLPPMFM-KHPPLWFESA-N. The full InChI is InChI=1S/C10H13NO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/b11-10-.
What are the key properties of methyl 3-phenylpropanimidate?
methyl 3-phenylpropanimidate has a molecular weight of 163.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylpropanimidate is sourced from PubChem (CID 21273005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).