(4-iodophenyl)methyl N-octylcarbamate

C16H24INO2 — CID 3051860

IUPAC(4-iodophenyl)methyl N-octylcarbamate
SMILESCCCCCCCCNC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C16H24INO2/c1-2-3-4-5-6-7-12-18-16(19)20-13-14-8-10-15(17)11-9-14/h8-11H,2-7,12-13H2,1H3,(H,18,19)
InChIKeyJJPKBELLAUEUPK-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.88
Rot. Bonds9

About (4-iodophenyl)methyl N-octylcarbamate

(4-iodophenyl)methyl N-octylcarbamate (PubChem CID 3051860) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (4-iodophenyl)methyl N-octylcarbamate.

Molecular Properties

Compound Name(4-iodophenyl)methyl N-octylcarbamate
PubChem CID3051860
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Name(4-iodophenyl)methyl N-octylcarbamate
SMILESCCCCCCCCNC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C16H24INO2/c1-2-3-4-5-6-7-12-18-16(19)20-13-14-8-10-15(17)11-9-14/h8-11H,2-7,12-13H2,1H3,(H,18,19)
InChIKeyJJPKBELLAUEUPK-UHFFFAOYSA-N
XLogP4.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl N-octylcarbamate?
The IUPAC name of (4-iodophenyl)methyl N-octylcarbamate (CID 3051860) is (4-iodophenyl)methyl N-octylcarbamate.
What is the SMILES notation for (4-iodophenyl)methyl N-octylcarbamate?
The canonical SMILES for (4-iodophenyl)methyl N-octylcarbamate is CCCCCCCCNC(=O)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl N-octylcarbamate?
The InChIKey is JJPKBELLAUEUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2/c1-2-3-4-5-6-7-12-18-16(19)20-13-14-8-10-15(17)11-9-14/h8-11H,2-7,12-13H2,1H3,(H,18,19).
What are the key properties of (4-iodophenyl)methyl N-octylcarbamate?
(4-iodophenyl)methyl N-octylcarbamate has a molecular weight of 389.28 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl N-octylcarbamate is sourced from PubChem (CID 3051860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).