methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate

C13H17NO2 — CID 122514319

IUPACmethyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)14-12-7-5-4-6-11(12)8-9-13(15)16-3/h4-10,14H,1-3H3/b9-8+
InChIKeyDNMFQHVAEQPHHB-CMDGGOBGSA-N
MW219.28 g/mol
LogP2.69
Rot. Bonds4

About methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate

methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate (PubChem CID 122514319) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
PubChem CID122514319
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)14-12-7-5-4-6-11(12)8-9-13(15)16-3/h4-10,14H,1-3H3/b9-8+
InChIKeyDNMFQHVAEQPHHB-CMDGGOBGSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate
CID 132584109
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate (CID 122514319) is methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NC(C)C.
What is the InChIKey of methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate?
The InChIKey is DNMFQHVAEQPHHB-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)14-12-7-5-4-6-11(12)8-9-13(15)16-3/h4-10,14H,1-3H3/b9-8+.
What are the key properties of methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate?
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 122514319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).