4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline

C18H20N4O — CID 70878120

IUPAC4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline
SMILESC/C=C/COc1ccc2nn(-c3ccc(N(C)C)cc3)nc2c1
InChIInChI=1S/C18H20N4O/c1-4-5-12-23-16-10-11-17-18(13-16)20-22(19-17)15-8-6-14(7-9-15)21(2)3/h4-11,13H,12H2,1-3H3/b5-4+
InChIKeyQTOKGYYUQYWSAU-SNAWJCMRSA-N
MW308.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline

4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline (PubChem CID 70878120) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline
PubChem CID70878120
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline
SMILESC/C=C/COc1ccc2nn(-c3ccc(N(C)C)cc3)nc2c1
InChIInChI=1S/C18H20N4O/c1-4-5-12-23-16-10-11-17-18(13-16)20-22(19-17)15-8-6-14(7-9-15)21(2)3/h4-11,13H,12H2,1-3H3/b5-4+
InChIKeyQTOKGYYUQYWSAU-SNAWJCMRSA-N
XLogP3.44
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline (CID 70878120) is 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline is C/C=C/COc1ccc2nn(-c3ccc(N(C)C)cc3)nc2c1.
What is the InChIKey of 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline?
The InChIKey is QTOKGYYUQYWSAU-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H20N4O/c1-4-5-12-23-16-10-11-17-18(13-16)20-22(19-17)15-8-6-14(7-9-15)21(2)3/h4-11,13H,12H2,1-3H3/b5-4+.
What are the key properties of 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline?
4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline has a molecular weight of 308.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 70878120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).