2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal

C14H16INO2 — CID 118422611

IUPAC2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
SMILESC=C(C=O)c1cc(I)ccc1NC1CCCCO1
InChIInChI=1S/C14H16INO2/c1-10(9-17)12-8-11(15)5-6-13(12)16-14-4-2-3-7-18-14/h5-6,8-9,14,16H,1-4,7H2
InChIKeyWCPKFBHNBGPTIL-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.44
Rot. Bonds4

About 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal

2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal (PubChem CID 118422611) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
PubChem CID118422611
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
SMILESC=C(C=O)c1cc(I)ccc1NC1CCCCO1
InChIInChI=1S/C14H16INO2/c1-10(9-17)12-8-11(15)5-6-13(12)16-14-4-2-3-7-18-14/h5-6,8-9,14,16H,1-4,7H2
InChIKeyWCPKFBHNBGPTIL-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal?
The IUPAC name of 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal (CID 118422611) is 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal.
What is the SMILES notation for 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal?
The canonical SMILES for 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal is C=C(C=O)c1cc(I)ccc1NC1CCCCO1.
What is the InChIKey of 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal?
The InChIKey is WCPKFBHNBGPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO2/c1-10(9-17)12-8-11(15)5-6-13(12)16-14-4-2-3-7-18-14/h5-6,8-9,14,16H,1-4,7H2.
What are the key properties of 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal?
2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal has a molecular weight of 357.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal is sourced from PubChem (CID 118422611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).