4-iodo-N-(oxan-2-ylmethyl)aniline

C12H16INO — CID 43403484

IUPAC4-iodo-N-(oxan-2-ylmethyl)aniline
SMILESIc1ccc(NCC2CCCCO2)cc1
InChIInChI=1S/C12H16INO/c13-10-4-6-11(7-5-10)14-9-12-3-1-2-8-15-12/h4-7,12,14H,1-3,8-9H2
InChIKeyFSRZLIACDJNTBI-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.27
Rot. Bonds3

About 4-iodo-N-(oxan-2-ylmethyl)aniline

4-iodo-N-(oxan-2-ylmethyl)aniline (PubChem CID 43403484) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-iodo-N-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-N-(oxan-2-ylmethyl)aniline
PubChem CID43403484
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name4-iodo-N-(oxan-2-ylmethyl)aniline
SMILESIc1ccc(NCC2CCCCO2)cc1
InChIInChI=1S/C12H16INO/c13-10-4-6-11(7-5-10)14-9-12-3-1-2-8-15-12/h4-7,12,14H,1-3,8-9H2
InChIKeyFSRZLIACDJNTBI-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-N-(oxan-2-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline
CID 81102544
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155
4-butyl-N-(oxan-2-ylmethyl)aniline
CID 43403485
[4-(oxolan-2-ylmethylamino)phenyl]methanol
CID 83962258
1-(4-iodophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 55014093
N-[4-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82833910
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 113320878
4-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981235

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(oxan-2-ylmethyl)aniline?
The IUPAC name of 4-iodo-N-(oxan-2-ylmethyl)aniline (CID 43403484) is 4-iodo-N-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-N-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 4-iodo-N-(oxan-2-ylmethyl)aniline is Ic1ccc(NCC2CCCCO2)cc1.
What is the InChIKey of 4-iodo-N-(oxan-2-ylmethyl)aniline?
The InChIKey is FSRZLIACDJNTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c13-10-4-6-11(7-5-10)14-9-12-3-1-2-8-15-12/h4-7,12,14H,1-3,8-9H2.
What are the key properties of 4-iodo-N-(oxan-2-ylmethyl)aniline?
4-iodo-N-(oxan-2-ylmethyl)aniline has a molecular weight of 317.17 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 43403484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).