2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine

C18H21N3 — CID 3057671

IUPAC2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine
SMILESCNCCN1Cc2cccc3c2N(CC3)c2ccccc21
InChIInChI=1S/C18H21N3/c1-19-10-12-20-13-15-6-4-5-14-9-11-21(18(14)15)17-8-3-2-7-16(17)20/h2-8,19H,9-13H2,1H3
InChIKeyJDLMZLQFFYMVAX-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.92
Rot. Bonds3

About 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine

2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine (PubChem CID 3057671) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine
PubChem CID3057671
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine
SMILESCNCCN1Cc2cccc3c2N(CC3)c2ccccc21
InChIInChI=1S/C18H21N3/c1-19-10-12-20-13-15-6-4-5-14-9-11-21(18(14)15)17-8-3-2-7-16(17)20/h2-8,19H,9-13H2,1H3
InChIKeyJDLMZLQFFYMVAX-UHFFFAOYSA-N
XLogP2.92
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine?
The IUPAC name of 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine (CID 3057671) is 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine?
The canonical SMILES for 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine is CNCCN1Cc2cccc3c2N(CC3)c2ccccc21.
What is the InChIKey of 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine?
The InChIKey is JDLMZLQFFYMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-19-10-12-20-13-15-6-4-5-14-9-11-21(18(14)15)17-8-3-2-7-16(17)20/h2-8,19H,9-13H2,1H3.
What are the key properties of 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine?
2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine has a molecular weight of 279.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine is sourced from PubChem (CID 3057671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).