1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine

C15H15IN2O2 — CID 66094966

IUPAC1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3c(c2)OCCCO3)c(I)c1
InChIInChI=1S/C15H15IN2O2/c16-12-8-10(17)2-4-13(12)18-11-3-5-14-15(9-11)20-7-1-6-19-14/h2-5,8-9,18H,1,6-7,17H2
InChIKeyYRVOXLVDYDDUBY-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.78
Rot. Bonds2

About 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine

1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine (PubChem CID 66094966) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
PubChem CID66094966
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3c(c2)OCCCO3)c(I)c1
InChIInChI=1S/C15H15IN2O2/c16-12-8-10(17)2-4-13(12)18-11-3-5-14-15(9-11)20-7-1-6-19-14/h2-5,8-9,18H,1,6-7,17H2
InChIKeyYRVOXLVDYDDUBY-UHFFFAOYSA-N
XLogP3.78
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
1-N-(4-tert-butylphenyl)-2-iodobenzene-1,4-diamine
CID 66094558
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzene-1,2-diamine
CID 60782998
N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 167250996
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine (CID 66094966) is 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine is Nc1ccc(Nc2ccc3c(c2)OCCCO3)c(I)c1.
What is the InChIKey of 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine?
The InChIKey is YRVOXLVDYDDUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c16-12-8-10(17)2-4-13(12)18-11-3-5-14-15(9-11)20-7-1-6-19-14/h2-5,8-9,18H,1,6-7,17H2.
What are the key properties of 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine?
1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine has a molecular weight of 382.20 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66094966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).