methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate

C11H13NO2 — CID 66927668

IUPACmethyl 3-[4-(aminomethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8,12H2,1H3
InChIKeyQXWAFTMZIGSAOA-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.33
Rot. Bonds3

About methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate

methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate (PubChem CID 66927668) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)phenyl]prop-2-enoate
PubChem CID66927668
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 3-[4-(aminomethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8,12H2,1H3
InChIKeyQXWAFTMZIGSAOA-UHFFFAOYSA-N
XLogP1.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate (CID 66927668) is methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(CN)cc1.
What is the InChIKey of methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate?
The InChIKey is QXWAFTMZIGSAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8,12H2,1H3.
What are the key properties of methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate?
methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 66927668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).