N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C15H20ClN3O2 — CID 73242471

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESC(=NNC1=NCCCCC1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-2-4-15(16-7-3-1)18-17-11-12-5-6-13-14(10-12)20-9-8-19-13;/h5-6,10-11H,1-4,7-9H2,(H,16,18);1H
InChIKeyBUIVSFUMLLOVHB-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.78
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 73242471) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID73242471
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESC(=NNC1=NCCCCC1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-2-4-15(16-7-3-1)18-17-11-12-5-6-13-14(10-12)20-9-8-19-13;/h5-6,10-11H,1-4,7-9H2,(H,16,18);1H
InChIKeyBUIVSFUMLLOVHB-UHFFFAOYSA-N
XLogP2.78
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 73242471) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is C(=NNC1=NCCCCC1)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is BUIVSFUMLLOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c1-2-4-15(16-7-3-1)18-17-11-12-5-6-13-14(10-12)20-9-8-19-13;/h5-6,10-11H,1-4,7-9H2,(H,16,18);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 73242471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).