2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine

C15H14Cl2N2O2 — CID 106889855

IUPAC2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c16-11-6-9(18)7-12(17)15(11)19-10-2-3-13-14(8-10)21-5-1-4-20-13/h2-3,6-8,19H,1,4-5,18H2
InChIKeyDMRAWDUIALKBNN-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.48
Rot. Bonds2

About 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine

2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine (PubChem CID 106889855) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
PubChem CID106889855
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c16-11-6-9(18)7-12(17)15(11)19-10-2-3-13-14(8-10)21-5-1-4-20-13/h2-3,6-8,19H,1,4-5,18H2
InChIKeyDMRAWDUIALKBNN-UHFFFAOYSA-N
XLogP4.48
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine 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

1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
CID 66094966
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
3,5-dichloro-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methylpyridine-2,6-diamine
CID 102754992
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine (CID 106889855) is 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine is Nc1cc(Cl)c(Nc2ccc3c(c2)OCCCO3)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine?
The InChIKey is DMRAWDUIALKBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c16-11-6-9(18)7-12(17)15(11)19-10-2-3-13-14(8-10)21-5-1-4-20-13/h2-3,6-8,19H,1,4-5,18H2.
What are the key properties of 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine?
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine has a molecular weight of 325.20 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine is sourced from PubChem (CID 106889855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).