N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

C17H21N5 — CID 127034286

IUPACN-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESCC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIInChI=1S/C17H21N5/c1-17(2)8-6-12(7-9-17)20-16-15-14(18-11-19-16)13-5-3-4-10-22(13)21-15/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyFTXDDNJNCMXZRD-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.66
Rot. Bonds2

About N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (PubChem CID 127034286) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
PubChem CID127034286
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESCC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIInChI=1S/C17H21N5/c1-17(2)8-6-12(7-9-17)20-16-15-14(18-11-19-16)13-5-3-4-10-22(13)21-15/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyFTXDDNJNCMXZRD-UHFFFAOYSA-N
XLogP3.66
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (CID 127034286) is N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The InChIKey is FTXDDNJNCMXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-17(2)8-6-12(7-9-17)20-16-15-14(18-11-19-16)13-5-3-4-10-22(13)21-15/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20).
What are the key properties of N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine has a molecular weight of 295.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is sourced from PubChem (CID 127034286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).