ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate

C12H17NO2 — CID 91121602

IUPACethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccccc1N
InChIInChI=1S/C10H11NO2.C2H6/c1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-2/h2-7H,11H2,1H3;1-2H3/b7-6+;
InChIKeyUFKCGKYYOQCTHC-UHDJGPCESA-N
MW207.27 g/mol
LogP2.48
Rot. Bonds2

About ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate

ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate (PubChem CID 91121602) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
PubChem CID91121602
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccccc1N
InChIInChI=1S/C10H11NO2.C2H6/c1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-2/h2-7H,11H2,1H3;1-2H3/b7-6+;
InChIKeyUFKCGKYYOQCTHC-UHDJGPCESA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate?
The IUPAC name of ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate (CID 91121602) is ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate.
What is the SMILES notation for ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate?
The canonical SMILES for ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate is CC.COC(=O)/C=C/c1ccccc1N.
What is the InChIKey of ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate?
The InChIKey is UFKCGKYYOQCTHC-UHDJGPCESA-N. The full InChI is InChI=1S/C10H11NO2.C2H6/c1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-2/h2-7H,11H2,1H3;1-2H3/b7-6+;.
What are the key properties of ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate?
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate has a molecular weight of 207.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate is sourced from PubChem (CID 91121602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).