2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine

C20H19N3 — CID 102150599

IUPAC2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine
SMILESNCCc1c2n(c3ccccc13)Cc1cc3ccccc3n1C2
InChIInChI=1S/C20H19N3/c21-10-9-17-16-6-2-4-8-19(16)23-12-15-11-14-5-1-3-7-18(14)22(15)13-20(17)23/h1-8,11H,9-10,12-13,21H2
InChIKeySKYUHYJIIAQAKD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.51
Rot. Bonds2

About 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine

2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine (PubChem CID 102150599) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine.

Molecular Properties

Compound Name2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine
PubChem CID102150599
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine
SMILESNCCc1c2n(c3ccccc13)Cc1cc3ccccc3n1C2
InChIInChI=1S/C20H19N3/c21-10-9-17-16-6-2-4-8-19(16)23-12-15-11-14-5-1-3-7-18(14)22(15)13-20(17)23/h1-8,11H,9-10,12-13,21H2
InChIKeySKYUHYJIIAQAKD-UHFFFAOYSA-N
XLogP3.51
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine with MolForge

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Related Compounds

8,9-dihydro-6H-pyrido[1,2-a]indol-7-ylidenephosphane
CID 134310711
3-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-amine
CID 84740732
8,9-dihydro-6H-pyrido[1,2-a]indol-7-one
CID 15063399
2-(1-hydroxy-2-methylindol-3-yl)ethanamine
CID 174625150
1-(2-aminoethyl)naphthalen-2-amine
CID 57093964
CID 163999461
CID 163999461
2-(2-methyl-1-phenylindol-3-yl)ethanamine
CID 744625
[(2R)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]methanol
CID 10583749
2-(6,7,8,9-tetrahydropyrido[1,2-a]indol-1-yl)ethanamine
CID 151175041
3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 69422557
[3-(2-aminoethyl)-2-methylindol-1-yl]-(1-methylindol-5-yl)methanone
CID 112529805
2-(1-cyclopentylindol-2-yl)ethanamine
CID 115115551

Frequently Asked Questions

What is the IUPAC name of 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine?
The IUPAC name of 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine (CID 102150599) is 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine.
What is the SMILES notation for 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine?
The canonical SMILES for 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine is NCCc1c2n(c3ccccc13)Cc1cc3ccccc3n1C2.
What is the InChIKey of 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine?
The InChIKey is SKYUHYJIIAQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c21-10-9-17-16-6-2-4-8-19(16)23-12-15-11-14-5-1-3-7-18(14)22(15)13-20(17)23/h1-8,11H,9-10,12-13,21H2.
What are the key properties of 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine?
2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine has a molecular weight of 301.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl)ethanamine is sourced from PubChem (CID 102150599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).