N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline

C15H12BrClINO2 — CID 107631467

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2cc(Br)c3c(c2)OCCO3)c(I)c1
InChIInChI=1S/C15H12BrClINO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-2-1-10(17)7-12(13)18/h1-2,5-7,19H,3-4,8H2
InChIKeyCIACQGJLRFSMLR-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.09
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline (PubChem CID 107631467) has the molecular formula C15H12BrClINO2 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
PubChem CID107631467
Molecular FormulaC15H12BrClINO2
Molecular Weight480.53 g/mol
Exact Mass478.88
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2cc(Br)c3c(c2)OCCO3)c(I)c1
InChIInChI=1S/C15H12BrClINO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-2-1-10(17)7-12(13)18/h1-2,5-7,19H,3-4,8H2
InChIKeyCIACQGJLRFSMLR-UHFFFAOYSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline 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

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
CID 107635365
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
CID 43217408
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline (CID 107631467) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline is Clc1ccc(NCc2cc(Br)c3c(c2)OCCO3)c(I)c1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline?
The InChIKey is CIACQGJLRFSMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClINO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-2-1-10(17)7-12(13)18/h1-2,5-7,19H,3-4,8H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline has a molecular weight of 480.53 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline is sourced from PubChem (CID 107631467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).