(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine

C16H16N4O2 — CID 51064344

IUPAC(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-20-14-6-4-3-5-13(14)18-19-20/h3-10H,11H2,1-2H3/b17-10+
InChIKeyJTDBZECTYHEMIA-LICLKQGHSA-N
MW296.33 g/mol
LogP2.53
Rot. Bonds5

About (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine

(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine (PubChem CID 51064344) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine
PubChem CID51064344
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-20-14-6-4-3-5-13(14)18-19-20/h3-10H,11H2,1-2H3/b17-10+
InChIKeyJTDBZECTYHEMIA-LICLKQGHSA-N
XLogP2.53
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
1-[(2,4,6-trimethoxyphenyl)methyl]benzotriazole
CID 3839350
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4647271
N-(benzotriazol-1-ylmethyl)-1-piperidin-1-ylmethanimine
CID 3756690
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 6184004
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine?
The IUPAC name of (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine (CID 51064344) is (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine is COc1ccc(/C=N/Cn2nnc3ccccc32)cc1OC.
What is the InChIKey of (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine?
The InChIKey is JTDBZECTYHEMIA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-20-14-6-4-3-5-13(14)18-19-20/h3-10H,11H2,1-2H3/b17-10+.
What are the key properties of (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine?
(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine has a molecular weight of 296.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine is sourced from PubChem (CID 51064344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).