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

C27H31N5O — CID 59837796

IUPACN-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)COc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIInChI=1S/C27H31N5O/c1-6-32(7-2)17-33-23-13-9-12-22(16-23)28-27-29-26-20(5)14-21(15-24(26)30-31-27)25-18(3)10-8-11-19(25)4/h8-16H,6-7,17H2,1-5H3,(H,28,29,31)
InChIKeyOATMOMPSJGICMV-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.04
Rot. Bonds8

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

N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 59837796) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID59837796
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)COc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIInChI=1S/C27H31N5O/c1-6-32(7-2)17-33-23-13-9-12-22(16-23)28-27-29-26-20(5)14-21(15-24(26)30-31-27)25-18(3)10-8-11-19(25)4/h8-16H,6-7,17H2,1-5H3,(H,28,29,31)
InChIKeyOATMOMPSJGICMV-UHFFFAOYSA-N
XLogP6.04
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 59837796) is N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is CCN(CC)COc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1.
What is the InChIKey of N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is OATMOMPSJGICMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-6-32(7-2)17-33-23-13-9-12-22(16-23)28-27-29-26-20(5)14-21(15-24(26)30-31-27)25-18(3)10-8-11-19(25)4/h8-16H,6-7,17H2,1-5H3,(H,28,29,31).
What are the key properties of N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 441.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 59837796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).