(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C16H15ClINO2 — CID 103215186

IUPAC(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClINO2/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7,19H2
InChIKeyYDFFLTPIYVENAN-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.15
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 103215186) has the molecular formula C16H15ClINO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID103215186
Molecular FormulaC16H15ClINO2
Molecular Weight415.66 g/mol
Exact Mass414.98
IUPAC Name(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClINO2/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7,19H2
InChIKeyYDFFLTPIYVENAN-UHFFFAOYSA-N
XLogP4.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.15
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

(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 103210760
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 103215186) is (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is NC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is YDFFLTPIYVENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClINO2/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7,19H2.
What are the key properties of (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 415.66 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 103215186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).