2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine

C11H17N3O — CID 142373636

IUPAC2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine
SMILESNc1ccc2c(c1)OCCCNCCN2
InChIInChI=1S/C11H17N3O/c12-9-2-3-10-11(8-9)15-7-1-4-13-5-6-14-10/h2-3,8,13-14H,1,4-7,12H2
InChIKeyPVAFQFGHORFPCK-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.05
Rot. Bonds

About 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine

2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine (PubChem CID 142373636) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine
PubChem CID142373636
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine
SMILESNc1ccc2c(c1)OCCCNCCN2
InChIInChI=1S/C11H17N3O/c12-9-2-3-10-11(8-9)15-7-1-4-13-5-6-14-10/h2-3,8,13-14H,1,4-7,12H2
InChIKeyPVAFQFGHORFPCK-UHFFFAOYSA-N
XLogP1.05
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 11480537
3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 158162839
2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
CID 84618320
8,9,28,29-tetrafluoro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16(21),17,19,26,28-nonaen-18-amine
CID 10028646
8-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 59020663
2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 590763
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
1,2,3,4-tetrahydropyrido[2,3-b][1,4]oxazepin-8-amine
CID 176695160
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
2,3,4,5,7,9-hexahydrofuro[3,4-h][1,5]benzoxazepine
CID 96624717
3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 53403839
7-amino-4H-1,4-benzoxazine-3-thione
CID 86593929

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine (CID 142373636) is 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine is Nc1ccc2c(c1)OCCCNCCN2.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine?
The InChIKey is PVAFQFGHORFPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c12-9-2-3-10-11(8-9)15-7-1-4-13-5-6-14-10/h2-3,8,13-14H,1,4-7,12H2.
What are the key properties of 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine?
2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine has a molecular weight of 207.28 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine is sourced from PubChem (CID 142373636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).