N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine

C15H14INO2 — CID 43766228

IUPACN-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OCO2)c1ccc(I)cc1
InChIInChI=1S/C15H14INO2/c1-10(11-2-4-12(16)5-3-11)17-13-6-7-14-15(8-13)19-9-18-14/h2-8,10,17H,9H2,1H3
InChIKeySTWFFFXDAAFVHI-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.19
Rot. Bonds3

About N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine

N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43766228) has the molecular formula C15H14INO2 and a molecular weight of 367.19 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43766228
Molecular FormulaC15H14INO2
Molecular Weight367.19 g/mol
Exact Mass367.01
IUPAC NameN-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OCO2)c1ccc(I)cc1
InChIInChI=1S/C15H14INO2/c1-10(11-2-4-12(16)5-3-11)17-13-6-7-14-15(8-13)19-9-18-14/h2-8,10,17H,9H2,1H3
InChIKeySTWFFFXDAAFVHI-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline
CID 43761590
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine (CID 43766228) is N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OCO2)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is STWFFFXDAAFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2/c1-10(11-2-4-12(16)5-3-11)17-13-6-7-14-15(8-13)19-9-18-14/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine?
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 367.19 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43766228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).