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

C14H12INO2 — CID 43583834

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C14H12INO2/c15-11-4-6-12(7-5-11)16-8-10-2-1-3-13-14(10)18-9-17-13/h1-7,16H,8-9H2
InChIKeyAATFRAFCNHGZPT-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.63
Rot. Bonds3

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

N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline (PubChem CID 43583834) has the molecular formula C14H12INO2 and a molecular weight of 353.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
PubChem CID43583834
Molecular FormulaC14H12INO2
Molecular Weight353.16 g/mol
Exact Mass352.99
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C14H12INO2/c15-11-4-6-12(7-5-11)16-8-10-2-1-3-13-14(10)18-9-17-13/h1-7,16H,8-9H2
InChIKeyAATFRAFCNHGZPT-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.63
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

N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
CID 166247612
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
CID 127031137
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline (CID 43583834) is N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline is Ic1ccc(NCc2cccc3c2OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline?
The InChIKey is AATFRAFCNHGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2/c15-11-4-6-12(7-5-11)16-8-10-2-1-3-13-14(10)18-9-17-13/h1-7,16H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline has a molecular weight of 353.16 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline is sourced from PubChem (CID 43583834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).