methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate

C16H19NO2 — CID 89316638

IUPACmethyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate
SMILESC=C/C=C(C)\C(=C/N)c1cccc(CC(=O)OC)c1
InChIInChI=1S/C16H19NO2/c1-4-6-12(2)15(11-17)14-8-5-7-13(9-14)10-16(18)19-3/h4-9,11H,1,10,17H2,2-3H3/b12-6-,15-11+
InChIKeyFCHICSIYYMHIIR-DQNIYQCBSA-N
MW257.33 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate

methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate (PubChem CID 89316638) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate
PubChem CID89316638
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate
SMILESC=C/C=C(C)\C(=C/N)c1cccc(CC(=O)OC)c1
InChIInChI=1S/C16H19NO2/c1-4-6-12(2)15(11-17)14-8-5-7-13(9-14)10-16(18)19-3/h4-9,11H,1,10,17H2,2-3H3/b12-6-,15-11+
InChIKeyFCHICSIYYMHIIR-DQNIYQCBSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate (CID 89316638) is methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate is C=C/C=C(C)\C(=C/N)c1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate?
The InChIKey is FCHICSIYYMHIIR-DQNIYQCBSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-6-12(2)15(11-17)14-8-5-7-13(9-14)10-16(18)19-3/h4-9,11H,1,10,17H2,2-3H3/b12-6-,15-11+.
What are the key properties of methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate?
methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate has a molecular weight of 257.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate is sourced from PubChem (CID 89316638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).