N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline

C11H14INO2 — CID 81102544

IUPACN-(1,3-dioxan-4-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCC2CCOCO2)cc1
InChIInChI=1S/C11H14INO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2
InChIKeyAHHQHPYJLJJHHW-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.47
Rot. Bonds3

About N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline

N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline (PubChem CID 81102544) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-4-iodoaniline
PubChem CID81102544
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCC2CCOCO2)cc1
InChIInChI=1S/C11H14INO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2
InChIKeyAHHQHPYJLJJHHW-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
CID 78997204
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
N-(1,3-dioxan-4-ylmethyl)-4-phenoxyaniline
CID 81093029
N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
CID 81101688
N-(1,3-dioxan-4-ylmethyl)-9H-fluoren-2-amine
CID 81093030
3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline
CID 104952400
N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818649
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
CID 81094868
1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
CID 19376084
N-(1,3-dioxan-4-ylmethyl)-2-propan-2-ylaniline
CID 81101182

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline (CID 81102544) is N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline is Ic1ccc(NCC2CCOCO2)cc1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline?
The InChIKey is AHHQHPYJLJJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline?
N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline has a molecular weight of 319.14 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-4-iodoaniline is sourced from PubChem (CID 81102544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).