[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate

C15H17NO2 — CID 171795281

IUPAC[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate
SMILESC=C/C(N)=C(\C=C/C)c1ccc(COC=O)cc1
InChIInChI=1S/C15H17NO2/c1-3-5-14(15(16)4-2)13-8-6-12(7-9-13)10-18-11-17/h3-9,11H,2,10,16H2,1H3/b5-3-,15-14-
InChIKeyKOHWRMBOENZUGS-IZIBRMAOSA-N
MW243.31 g/mol
LogP2.79
Rot. Bonds6

About [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate

[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate (PubChem CID 171795281) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate
PubChem CID171795281
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate
SMILESC=C/C(N)=C(\C=C/C)c1ccc(COC=O)cc1
InChIInChI=1S/C15H17NO2/c1-3-5-14(15(16)4-2)13-8-6-12(7-9-13)10-18-11-17/h3-9,11H,2,10,16H2,1H3/b5-3-,15-14-
InChIKeyKOHWRMBOENZUGS-IZIBRMAOSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate?
The IUPAC name of [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate (CID 171795281) is [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate.
What is the SMILES notation for [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate?
The canonical SMILES for [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate is C=C/C(N)=C(\C=C/C)c1ccc(COC=O)cc1.
What is the InChIKey of [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate?
The InChIKey is KOHWRMBOENZUGS-IZIBRMAOSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-5-14(15(16)4-2)13-8-6-12(7-9-13)10-18-11-17/h3-9,11H,2,10,16H2,1H3/b5-3-,15-14-.
What are the key properties of [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate?
[4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate has a molecular weight of 243.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z,5Z)-3-aminohepta-1,3,5-trien-4-yl]phenyl]methyl formate is sourced from PubChem (CID 171795281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).