(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid

C10H11NO2 — CID 14039781

IUPAC(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid
SMILESNC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7,11H2,(H,12,13)/b9-6+
InChIKeyPWBZZXAGHHUVNY-RMKNXTFCSA-N
MW177.20 g/mol
LogP1.11
Rot. Bonds3

About (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid

(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid (PubChem CID 14039781) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid
PubChem CID14039781
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid
SMILESNC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7,11H2,(H,12,13)/b9-6+
InChIKeyPWBZZXAGHHUVNY-RMKNXTFCSA-N
XLogP1.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid (CID 14039781) is (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid is NC/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid?
The InChIKey is PWBZZXAGHHUVNY-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H11NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7,11H2,(H,12,13)/b9-6+.
What are the key properties of (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid?
(E)-2-(aminomethyl)-3-phenylprop-2-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 14039781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).