N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C13H19N5 — CID 6625582

IUPACN-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC(C)CCNc1c2c(nc3nncn13)CCC2
InChIInChI=1S/C13H19N5/c1-9(2)6-7-14-12-10-4-3-5-11(10)16-13-17-15-8-18(12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyHBJVKDJBPHDPFX-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.07
Rot. Bonds4

About N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 6625582) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID6625582
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC(C)CCNc1c2c(nc3nncn13)CCC2
InChIInChI=1S/C13H19N5/c1-9(2)6-7-14-12-10-4-3-5-11(10)16-13-17-15-8-18(12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyHBJVKDJBPHDPFX-UHFFFAOYSA-N
XLogP2.07
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 6625582) is N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CC(C)CCNc1c2c(nc3nncn13)CCC2.
What is the InChIKey of N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is HBJVKDJBPHDPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9(2)6-7-14-12-10-4-3-5-11(10)16-13-17-15-8-18(12)13/h8-9,14H,3-7H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 245.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 6625582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).