3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine

C14H12BrClN2O2 — CID 114836561

IUPAC3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
SMILESClc1cnc(Nc2ccc3c(c2)OCCCO3)c(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c15-11-6-9(16)8-17-14(11)18-10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyMDIDXSQKPPXXOK-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.40
Rot. Bonds2

About 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine

3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine (PubChem CID 114836561) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
PubChem CID114836561
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
SMILESClc1cnc(Nc2ccc3c(c2)OCCCO3)c(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c15-11-6-9(16)8-17-14(11)18-10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyMDIDXSQKPPXXOK-UHFFFAOYSA-N
XLogP4.40
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-bromo-5-chloropyridin-2-amine
CID 114836575
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyridin-2-amine
CID 84604430
3-bromo-5-chloro-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 114837087
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-chloro-4-methylphenyl)pyridin-2-amine
CID 114836581
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
CID 84604425
3-bromo-5-chloro-N-(3,5-difluorophenyl)pyridin-2-amine
CID 114836633
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one
CID 136970434
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
3-bromo-5-chloro-N-(2,4-dichlorophenyl)pyridin-2-amine
CID 114836558
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine (CID 114836561) is 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine is Clc1cnc(Nc2ccc3c(c2)OCCCO3)c(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The InChIKey is MDIDXSQKPPXXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c15-11-6-9(16)8-17-14(11)18-10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18).
What are the key properties of 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine has a molecular weight of 355.62 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine is sourced from PubChem (CID 114836561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).