N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine

C20H27BrN4 — CID 143099928

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine
SMILESCCN(C1=NC(C)=C2CCN(C)C(=N1)C2)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C20H27BrN4/c1-6-25(18-8-7-15(13(2)3)11-17(18)21)20-22-14(4)16-9-10-24(5)19(12-16)23-20/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyDTPMIQHRSVGJPP-UHFFFAOYSA-N
MW403.37 g/mol
LogP5.17
Rot. Bonds3

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine (PubChem CID 143099928) has the molecular formula C20H27BrN4 and a molecular weight of 403.37 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine
PubChem CID143099928
Molecular FormulaC20H27BrN4
Molecular Weight403.37 g/mol
Exact Mass402.14
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine
SMILESCCN(C1=NC(C)=C2CCN(C)C(=N1)C2)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C20H27BrN4/c1-6-25(18-8-7-15(13(2)3)11-17(18)21)20-22-14(4)16-9-10-24(5)19(12-16)23-20/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyDTPMIQHRSVGJPP-UHFFFAOYSA-N
XLogP5.17
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine (CID 143099928) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine is CCN(C1=NC(C)=C2CCN(C)C(=N1)C2)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine?
The InChIKey is DTPMIQHRSVGJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4/c1-6-25(18-8-7-15(13(2)3)11-17(18)21)20-22-14(4)16-9-10-24(5)19(12-16)23-20/h7-8,11,13H,6,9-10,12H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine has a molecular weight of 403.37 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-5,9-dimethyl-2,4,9-triazabicyclo[4.3.1]deca-1,3,5-trien-3-amine is sourced from PubChem (CID 143099928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).