2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride

C12H14ClN3O2 — CID 70362659

IUPAC2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride
SMILESCNCCc1ccc2onc3c2c1OCC=N3.Cl
InChIInChI=1S/C12H13N3O2.ClH/c1-13-5-4-8-2-3-9-10-11(8)16-7-6-14-12(10)15-17-9;/h2-3,6,13H,4-5,7H2,1H3;1H
InChIKeyYYZXUMSBVNJRTF-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.11
Rot. Bonds3

About 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride

2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride (PubChem CID 70362659) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride
PubChem CID70362659
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride
SMILESCNCCc1ccc2onc3c2c1OCC=N3.Cl
InChIInChI=1S/C12H13N3O2.ClH/c1-13-5-4-8-2-3-9-10-11(8)16-7-6-14-12(10)15-17-9;/h2-3,6,13H,4-5,7H2,1H3;1H
InChIKeyYYZXUMSBVNJRTF-UHFFFAOYSA-N
XLogP2.11
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride?
The IUPAC name of 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride (CID 70362659) is 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride is CNCCc1ccc2onc3c2c1OCC=N3.Cl.
What is the InChIKey of 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride?
The InChIKey is YYZXUMSBVNJRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.ClH/c1-13-5-4-8-2-3-9-10-11(8)16-7-6-14-12(10)15-17-9;/h2-3,6,13H,4-5,7H2,1H3;1H.
What are the key properties of 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride?
2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-7-yl)-N-methylethanamine;hydrochloride is sourced from PubChem (CID 70362659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).