2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine

C17H21N5 — CID 886736

IUPAC2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIInChI=1S/C17H21N5/c1-4-21(5-2)13-6-8-14(9-7-13)22-19-16-10-12(3)15(18)11-17(16)20-22/h6-11H,4-5,18H2,1-3H3
InChIKeyWRIPKYOZKAJHRL-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.16
Rot. Bonds4

About 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine

2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine (PubChem CID 886736) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine
PubChem CID886736
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIInChI=1S/C17H21N5/c1-4-21(5-2)13-6-8-14(9-7-13)22-19-16-10-12(3)15(18)11-17(16)20-22/h6-11H,4-5,18H2,1-3H3
InChIKeyWRIPKYOZKAJHRL-UHFFFAOYSA-N
XLogP3.16
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine?
The IUPAC name of 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine (CID 886736) is 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine is CCN(CC)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine?
The InChIKey is WRIPKYOZKAJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-4-21(5-2)13-6-8-14(9-7-13)22-19-16-10-12(3)15(18)11-17(16)20-22/h6-11H,4-5,18H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine?
2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine has a molecular weight of 295.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine is sourced from PubChem (CID 886736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).