benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate

C16H16N2O2 — CID 174674557

IUPACbenzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C16H16N2O2/c17-14-8-6-13(15(18)10-14)7-9-16(19)20-11-12-4-2-1-3-5-12/h1-10H,11,17-18H2/b9-7+
InChIKeyXTQOUTBIAQZHMI-VQHVLOKHSA-N
MW268.32 g/mol
LogP2.61
Rot. Bonds4

About benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate

benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate (PubChem CID 174674557) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
PubChem CID174674557
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namebenzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C16H16N2O2/c17-14-8-6-13(15(18)10-14)7-9-16(19)20-11-12-4-2-1-3-5-12/h1-10H,11,17-18H2/b9-7+
InChIKeyXTQOUTBIAQZHMI-VQHVLOKHSA-N
XLogP2.61
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate (CID 174674557) is benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate is Nc1ccc(/C=C/C(=O)OCc2ccccc2)c(N)c1.
What is the InChIKey of benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate?
The InChIKey is XTQOUTBIAQZHMI-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-14-8-6-13(15(18)10-14)7-9-16(19)20-11-12-4-2-1-3-5-12/h1-10H,11,17-18H2/b9-7+.
What are the key properties of benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate?
benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate is sourced from PubChem (CID 174674557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).