2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine

C17H22N4 — CID 11437523

IUPAC2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine
SMILESNCCN1CCC(N2CCc3cncc4cccc2c34)C1
InChIInChI=1S/C17H22N4/c18-6-9-20-7-5-15(12-20)21-8-4-14-11-19-10-13-2-1-3-16(21)17(13)14/h1-3,10-11,15H,4-9,12,18H2
InChIKeyNLDFZILTNKNTMA-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.63
Rot. Bonds3

About 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine

2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine (PubChem CID 11437523) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine
PubChem CID11437523
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine
SMILESNCCN1CCC(N2CCc3cncc4cccc2c34)C1
InChIInChI=1S/C17H22N4/c18-6-9-20-7-5-15(12-20)21-8-4-14-11-19-10-13-2-1-3-16(21)17(13)14/h1-3,10-11,15H,4-9,12,18H2
InChIKeyNLDFZILTNKNTMA-UHFFFAOYSA-N
XLogP1.63
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine (CID 11437523) is 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine is NCCN1CCC(N2CCc3cncc4cccc2c34)C1.
What is the InChIKey of 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine?
The InChIKey is NLDFZILTNKNTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c18-6-9-20-7-5-15(12-20)21-8-4-14-11-19-10-13-2-1-3-16(21)17(13)14/h1-3,10-11,15H,4-9,12,18H2.
What are the key properties of 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine?
2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine has a molecular weight of 282.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 11437523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).