4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline

C20H21N5 — CID 126763679

IUPAC4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline
SMILESC=CC(C)C/C=C/N=C/c1cc(-n2nnc3ccccc32)ccc1N
InChIInChI=1S/C20H21N5/c1-3-15(2)7-6-12-22-14-16-13-17(10-11-18(16)21)25-20-9-5-4-8-19(20)23-24-25/h3-6,8-15H,1,7,21H2,2H3/b12-6+,22-14+
InChIKeyDVAQXVNIQWBECL-YXWHGGJZSA-N
MW331.42 g/mol
LogP4.15
Rot. Bonds6

About 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline

4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline (PubChem CID 126763679) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline
PubChem CID126763679
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline
SMILESC=CC(C)C/C=C/N=C/c1cc(-n2nnc3ccccc32)ccc1N
InChIInChI=1S/C20H21N5/c1-3-15(2)7-6-12-22-14-16-13-17(10-11-18(16)21)25-20-9-5-4-8-19(20)23-24-25/h3-6,8-15H,1,7,21H2,2H3/b12-6+,22-14+
InChIKeyDVAQXVNIQWBECL-YXWHGGJZSA-N
XLogP4.15
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzotriazol-1-yl)phenyl]-N-methylmethanimine
CID 134591552
2-amino-5-(benzotriazol-1-yl)benzonitrile
CID 113324056
7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 154995174
5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
CID 139319476
[4-(benzotriazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320862
2-(benzotriazol-1-yl)-6-chloropyridin-3-amine
CID 113317011
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
3-(benzotriazol-1-yl)-1-methylpyrazol-4-amine
CID 103079000
1-(6-ethyl-3-pyridinyl)benzotriazole
CID 71251424
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline?
The IUPAC name of 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline (CID 126763679) is 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline.
What is the SMILES notation for 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline?
The canonical SMILES for 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline is C=CC(C)C/C=C/N=C/c1cc(-n2nnc3ccccc32)ccc1N.
What is the InChIKey of 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline?
The InChIKey is DVAQXVNIQWBECL-YXWHGGJZSA-N. The full InChI is InChI=1S/C20H21N5/c1-3-15(2)7-6-12-22-14-16-13-17(10-11-18(16)21)25-20-9-5-4-8-19(20)23-24-25/h3-6,8-15H,1,7,21H2,2H3/b12-6+,22-14+.
What are the key properties of 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline?
4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline has a molecular weight of 331.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-2-[[(1E)-4-methylhexa-1,5-dienyl]iminomethyl]aniline is sourced from PubChem (CID 126763679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).