[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate

C15H20N2O3 — CID 141212660

IUPAC[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2cccc(N)c2N)CC1
InChIInChI=1S/C15H20N2O3/c1-2-14(18)20-11-8-6-10(7-9-11)19-13-5-3-4-12(16)15(13)17/h2-5,10-11H,1,6-9,16-17H2
InChIKeyPPXCNXNXBUDJBF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.27
Rot. Bonds4

About [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate

[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate (PubChem CID 141212660) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate
PubChem CID141212660
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2cccc(N)c2N)CC1
InChIInChI=1S/C15H20N2O3/c1-2-14(18)20-11-8-6-10(7-9-11)19-13-5-3-4-12(16)15(13)17/h2-5,10-11H,1,6-9,16-17H2
InChIKeyPPXCNXNXBUDJBF-UHFFFAOYSA-N
XLogP2.27
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate?
The IUPAC name of [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate (CID 141212660) is [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate?
The canonical SMILES for [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCC(Oc2cccc(N)c2N)CC1.
What is the InChIKey of [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate?
The InChIKey is PPXCNXNXBUDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-14(18)20-11-8-6-10(7-9-11)19-13-5-3-4-12(16)15(13)17/h2-5,10-11H,1,6-9,16-17H2.
What are the key properties of [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate?
[4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-diaminophenoxy)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 141212660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).