(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine

C13H15ClN2O — CID 15678696

IUPAC(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine
SMILESCN1CCc2c(Cl)ccc3oc(CN)c(c23)C1
InChIInChI=1S/C13H15ClN2O/c1-16-5-4-8-10(14)2-3-11-13(8)9(7-16)12(6-15)17-11/h2-3H,4-7,15H2,1H3
InChIKeyLTAFEFYLSBZISM-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.53
Rot. Bonds1

About (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine

(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine (PubChem CID 15678696) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine
PubChem CID15678696
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine
SMILESCN1CCc2c(Cl)ccc3oc(CN)c(c23)C1
InChIInChI=1S/C13H15ClN2O/c1-16-5-4-8-10(14)2-3-11-13(8)9(7-16)12(6-15)17-11/h2-3H,4-7,15H2,1H3
InChIKeyLTAFEFYLSBZISM-UHFFFAOYSA-N
XLogP2.53
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine?
The IUPAC name of (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine (CID 15678696) is (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine.
What is the SMILES notation for (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine?
The canonical SMILES for (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine is CN1CCc2c(Cl)ccc3oc(CN)c(c23)C1.
What is the InChIKey of (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine?
The InChIKey is LTAFEFYLSBZISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-16-5-4-8-10(14)2-3-11-13(8)9(7-16)12(6-15)17-11/h2-3H,4-7,15H2,1H3.
What are the key properties of (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine?
(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine has a molecular weight of 250.73 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methanamine is sourced from PubChem (CID 15678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).