(E)-3-(4-amino-2-methylphenyl)prop-2-enoate

C10H10NO2- — CID 23157274

IUPAC(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
SMILESCc1cc(N)ccc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+
InChIKeyAEPKGTYUARTIMM-HWKANZROSA-M
MW176.19 g/mol
LogP0.34
Rot. Bonds2

About (E)-3-(4-amino-2-methylphenyl)prop-2-enoate

(E)-3-(4-amino-2-methylphenyl)prop-2-enoate (PubChem CID 23157274) has the molecular formula C10H10NO2- and a molecular weight of 176.19 g/mol. Its IUPAC name is (E)-3-(4-amino-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
PubChem CID23157274
Molecular FormulaC10H10NO2-
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
SMILESCc1cc(N)ccc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+
InChIKeyAEPKGTYUARTIMM-HWKANZROSA-M
XLogP0.34
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.34
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

(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
4-[2-[4-[[4-[2-[4-[[4-[2-[4-[[4-[2-(4-amino-2-methylphenyl)ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylaniline
CID 59729744
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-(4-amino-2-hydroxyphenyl)prop-2-enamide
CID 21184788
3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
CID 67610323
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate (CID 23157274) is (E)-3-(4-amino-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate is Cc1cc(N)ccc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The InChIKey is AEPKGTYUARTIMM-HWKANZROSA-M. The full InChI is InChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+.
What are the key properties of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
(E)-3-(4-amino-2-methylphenyl)prop-2-enoate has a molecular weight of 176.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 23157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).