N-benzyl-N-iodo-1,3-benzodioxol-5-amine

C14H12INO2 — CID 163476763

IUPACN-benzyl-N-iodo-1,3-benzodioxol-5-amine
SMILESIN(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12INO2/c15-16(9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)18-10-17-13/h1-8H,9-10H2
InChIKeyCBCBOORLMPFDAZ-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.77
Rot. Bonds3

About N-benzyl-N-iodo-1,3-benzodioxol-5-amine

N-benzyl-N-iodo-1,3-benzodioxol-5-amine (PubChem CID 163476763) has the molecular formula C14H12INO2 and a molecular weight of 353.16 g/mol. Its IUPAC name is N-benzyl-N-iodo-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-benzyl-N-iodo-1,3-benzodioxol-5-amine
PubChem CID163476763
Molecular FormulaC14H12INO2
Molecular Weight353.16 g/mol
Exact Mass352.99
IUPAC NameN-benzyl-N-iodo-1,3-benzodioxol-5-amine
SMILESIN(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12INO2/c15-16(9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)18-10-17-13/h1-8H,9-10H2
InChIKeyCBCBOORLMPFDAZ-UHFFFAOYSA-N
XLogP3.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
CID 43000980
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
CID 171532334
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
benzene;1,3-benzodioxole
CID 158998325
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
2-(1,3-benzodioxol-5-yloxy)-N-benzyl-N-phenylacetamide
CID 112978300
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-iodo-1,3-benzodioxol-5-amine?
The IUPAC name of N-benzyl-N-iodo-1,3-benzodioxol-5-amine (CID 163476763) is N-benzyl-N-iodo-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-benzyl-N-iodo-1,3-benzodioxol-5-amine?
The canonical SMILES for N-benzyl-N-iodo-1,3-benzodioxol-5-amine is IN(Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-benzyl-N-iodo-1,3-benzodioxol-5-amine?
The InChIKey is CBCBOORLMPFDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2/c15-16(9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)18-10-17-13/h1-8H,9-10H2.
What are the key properties of N-benzyl-N-iodo-1,3-benzodioxol-5-amine?
N-benzyl-N-iodo-1,3-benzodioxol-5-amine has a molecular weight of 353.16 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-iodo-1,3-benzodioxol-5-amine is sourced from PubChem (CID 163476763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).