(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate

C16H16N2O2 — CID 174578586

IUPAC(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
SMILESNCc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O2/c17-11-13-3-1-12(2-4-13)5-10-16(19)20-15-8-6-14(18)7-9-15/h1-10H,11,17-18H2/b10-5+
InChIKeyGEWGZOQZGDBDNZ-BJMVGYQFSA-N
MW268.32 g/mol
LogP2.35
Rot. Bonds4

About (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate

(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate (PubChem CID 174578586) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
PubChem CID174578586
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
SMILESNCc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O2/c17-11-13-3-1-12(2-4-13)5-10-16(19)20-15-8-6-14(18)7-9-15/h1-10H,11,17-18H2/b10-5+
InChIKeyGEWGZOQZGDBDNZ-BJMVGYQFSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 91009408
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate?
The IUPAC name of (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate (CID 174578586) is (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate is NCc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate?
The InChIKey is GEWGZOQZGDBDNZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-11-13-3-1-12(2-4-13)5-10-16(19)20-15-8-6-14(18)7-9-15/h1-10H,11,17-18H2/b10-5+.
What are the key properties of (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate?
(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 174578586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).