N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C16H19N5 — CID 16669286

IUPACN-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCc1cc(NC2CC2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C16H19N5/c1-4-11-8-13(18-12-5-6-12)21-16(19-11)14-9(2)7-10(3)17-15(14)20-21/h7-8,12,18H,4-6H2,1-3H3
InChIKeyUKLMTVGRVDWSJW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds3

About N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 16669286) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID16669286
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC NameN-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCc1cc(NC2CC2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C16H19N5/c1-4-11-8-13(18-12-5-6-12)21-16(19-11)14-9(2)7-10(3)17-15(14)20-21/h7-8,12,18H,4-6H2,1-3H3
InChIKeyUKLMTVGRVDWSJW-UHFFFAOYSA-N
XLogP3.03
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 16669286) is N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is CCc1cc(NC2CC2)n2nc3nc(C)cc(C)c3c2n1.
What is the InChIKey of N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is UKLMTVGRVDWSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-4-11-8-13(18-12-5-6-12)21-16(19-11)14-9(2)7-10(3)17-15(14)20-21/h7-8,12,18H,4-6H2,1-3H3.
What are the key properties of N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 281.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 16669286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).