methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate

C17H18N2O2 — CID 58454499

IUPACmethyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)7-6-12-2-4-13(5-3-12)8-14-9-15(18)11-16(19)10-14/h2-7,9-11H,8,18-19H2,1H3/b7-6+
InChIKeyHYKHZOBOKSPMNG-VOTSOKGWSA-N
MW282.34 g/mol
LogP2.63
Rot. Bonds4

About methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate (PubChem CID 58454499) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
PubChem CID58454499
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)7-6-12-2-4-13(5-3-12)8-14-9-15(18)11-16(19)10-14/h2-7,9-11H,8,18-19H2,1H3/b7-6+
InChIKeyHYKHZOBOKSPMNG-VOTSOKGWSA-N
XLogP2.63
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.63
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

methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
CID 157092996
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate (CID 58454499) is methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Cc2cc(N)cc(N)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate?
The InChIKey is HYKHZOBOKSPMNG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17(20)7-6-12-2-4-13(5-3-12)8-14-9-15(18)11-16(19)10-14/h2-7,9-11H,8,18-19H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58454499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).