4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline

C22H30N4O — CID 19925966

IUPAC4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline
SMILESCCCCCCCCN(C)c1ccc(-n2nc3ccc(OC)cc3n2)cc1
InChIInChI=1S/C22H30N4O/c1-4-5-6-7-8-9-16-25(2)18-10-12-19(13-11-18)26-23-21-15-14-20(27-3)17-22(21)24-26/h10-15,17H,4-9,16H2,1-3H3
InChIKeyYIOMWZQNWHFEJV-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.23
Rot. Bonds10

About 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline

4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline (PubChem CID 19925966) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline.

Molecular Properties

Compound Name4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline
PubChem CID19925966
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline
SMILESCCCCCCCCN(C)c1ccc(-n2nc3ccc(OC)cc3n2)cc1
InChIInChI=1S/C22H30N4O/c1-4-5-6-7-8-9-16-25(2)18-10-12-19(13-11-18)26-23-21-15-14-20(27-3)17-22(21)24-26/h10-15,17H,4-9,16H2,1-3H3
InChIKeyYIOMWZQNWHFEJV-UHFFFAOYSA-N
XLogP5.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.23
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-methoxy-N-methylquinazolin-4-amine
CID 21002840
N-butyl-7-methoxy-N-methylquinazolin-4-amine
CID 21003105
4-[5-[(E)-but-2-enoxy]benzotriazol-2-yl]-N,N-dimethylaniline
CID 70878120
N-[(6-methoxybenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294678
N-(6-chlorohexyl)-3-methoxy-N-methylaniline
CID 62227835
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
N-heptyl-N-methylaniline
CID 54015540
5-octyl-2-phenylbenzotriazole
CID 174311499
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
5-isocyanato-2-(4-methoxyphenyl)benzotriazole
CID 169354442

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline?
The IUPAC name of 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline (CID 19925966) is 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline.
What is the SMILES notation for 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline?
The canonical SMILES for 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline is CCCCCCCCN(C)c1ccc(-n2nc3ccc(OC)cc3n2)cc1.
What is the InChIKey of 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline?
The InChIKey is YIOMWZQNWHFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-5-6-7-8-9-16-25(2)18-10-12-19(13-11-18)26-23-21-15-14-20(27-3)17-22(21)24-26/h10-15,17H,4-9,16H2,1-3H3.
What are the key properties of 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline?
4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline has a molecular weight of 366.51 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxybenzotriazol-2-yl)-N-methyl-N-octylaniline is sourced from PubChem (CID 19925966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).