cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate

C16H21NO2 — CID 115342526

IUPACcyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C16H21NO2/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h6-11,14H,1-5,12,17H2/b11-8+
InChIKeyHJVNSHHRLRREDN-DHZHZOJOSA-N
MW259.35 g/mol
LogP3.41
Rot. Bonds4

About cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate

cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate (PubChem CID 115342526) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Namecyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
PubChem CID115342526
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namecyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C16H21NO2/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h6-11,14H,1-5,12,17H2/b11-8+
InChIKeyHJVNSHHRLRREDN-DHZHZOJOSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The IUPAC name of cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate (CID 115342526) is cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate.
What is the SMILES notation for cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The canonical SMILES for cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate is Nc1ccc(/C=C/C(=O)OCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The InChIKey is HJVNSHHRLRREDN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H21NO2/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h6-11,14H,1-5,12,17H2/b11-8+.
What are the key properties of cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate is sourced from PubChem (CID 115342526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).