N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

C28H33N5O — CID 11691040

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIInChI=1S/C28H33N5O/c1-6-33(7-2)15-16-34-24-13-11-23(12-14-24)29-28-30-27-21(5)17-22(18-25(27)31-32-28)26-19(3)9-8-10-20(26)4/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,29,30,32)
InChIKeyBWIWBRIZCJKRBV-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.08
Rot. Bonds9

About N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 11691040) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID11691040
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIInChI=1S/C28H33N5O/c1-6-33(7-2)15-16-34-24-13-11-23(12-14-24)29-28-30-27-21(5)17-22(18-25(27)31-32-28)26-19(3)9-8-10-20(26)4/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,29,30,32)
InChIKeyBWIWBRIZCJKRBV-UHFFFAOYSA-N
XLogP6.08
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 11691040) is N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is CCN(CC)CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is BWIWBRIZCJKRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-6-33(7-2)15-16-34-24-13-11-23(12-14-24)29-28-30-27-21(5)17-22(18-25(27)31-32-28)26-19(3)9-8-10-20(26)4/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,29,30,32).
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 455.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11691040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).