2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline

C16H15ClINO2 — CID 63445494

IUPAC2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClINO2/c17-13-9-12(18)3-4-14(13)19-10-11-2-5-15-16(8-11)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2
InChIKeyZIQXFCBDMCAXOT-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.72
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline (PubChem CID 63445494) has the molecular formula C16H15ClINO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
PubChem CID63445494
Molecular FormulaC16H15ClINO2
Molecular Weight415.66 g/mol
Exact Mass414.98
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClINO2/c17-13-9-12(18)3-4-14(13)19-10-11-2-5-15-16(8-11)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2
InChIKeyZIQXFCBDMCAXOT-UHFFFAOYSA-N
XLogP4.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.72
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

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-iodo-2-methylaniline
CID 43804363

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline (CID 63445494) is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline is Clc1cc(I)ccc1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline?
The InChIKey is ZIQXFCBDMCAXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClINO2/c17-13-9-12(18)3-4-14(13)19-10-11-2-5-15-16(8-11)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline?
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline has a molecular weight of 415.66 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline is sourced from PubChem (CID 63445494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).