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

C14H13ClN2O2 — CID 55027599

IUPAC6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
SMILESClc1cccc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H13ClN2O2/c15-13-3-1-4-14(17-13)16-10-5-6-11-12(9-10)19-8-2-7-18-11/h1,3-6,9H,2,7-8H2,(H,16,17)
InChIKeyMOXYRAQCFZVOKM-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.64
Rot. Bonds2

About 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine

6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine (PubChem CID 55027599) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
PubChem CID55027599
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
SMILESClc1cccc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H13ClN2O2/c15-13-3-1-4-14(17-13)16-10-5-6-11-12(9-10)19-8-2-7-18-11/h1,3-6,9H,2,7-8H2,(H,16,17)
InChIKeyMOXYRAQCFZVOKM-UHFFFAOYSA-N
XLogP3.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 60727080
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583
N-(1,3-benzodioxol-5-yl)-6-hydrazinylpyridin-2-amine
CID 80920460
6-chloro-2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 80945775
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
6-chloro-N-(3-chloro-4-methylphenyl)pyridin-2-amine
CID 63585961
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878074
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
CID 167970549

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine (CID 55027599) is 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine is Clc1cccc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
The InChIKey is MOXYRAQCFZVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-13-3-1-4-14(17-13)16-10-5-6-11-12(9-10)19-8-2-7-18-11/h1,3-6,9H,2,7-8H2,(H,16,17).
What are the key properties of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine?
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine has a molecular weight of 276.72 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine is sourced from PubChem (CID 55027599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).