2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol

C19H20ClN7O — CID 135531648

IUPAC2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Cl)ccc2O)n1
InChIInChI=1S/C19H20ClN7O/c1-27(2)19-24-17(21-11-13-6-4-3-5-7-13)23-18(25-19)26-22-12-14-10-15(20)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,21,23,24,25,26)/b22-12+
InChIKeyBFGLCDBDQDOIFF-WSDLNYQXSA-N
MW397.87 g/mol
LogP3.35
Rot. Bonds7

About 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol

2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol (PubChem CID 135531648) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
PubChem CID135531648
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Cl)ccc2O)n1
InChIInChI=1S/C19H20ClN7O/c1-27(2)19-24-17(21-11-13-6-4-3-5-7-13)23-18(25-19)26-22-12-14-10-15(20)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,21,23,24,25,26)/b22-12+
InChIKeyBFGLCDBDQDOIFF-WSDLNYQXSA-N
XLogP3.35
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136691673
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
CID 135909213
6-N-benzyl-4-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 6092695
6-N-benzyl-4-N-[(E)-benzylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 146051345
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 71683397
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 5182403
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 4532267
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 137088966
4-chloro-2-[(E)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 135684788
4-chloro-2-[(E)-[[4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135508919
2-[(Z)-[[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136898159
4-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 3098509

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol?
The IUPAC name of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol (CID 135531648) is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol?
The canonical SMILES for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol is CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Cl)ccc2O)n1.
What is the InChIKey of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol?
The InChIKey is BFGLCDBDQDOIFF-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-27(2)19-24-17(21-11-13-6-4-3-5-7-13)23-18(25-19)26-22-12-14-10-15(20)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,21,23,24,25,26)/b22-12+.
What are the key properties of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol?
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol has a molecular weight of 397.87 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol is sourced from PubChem (CID 135531648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).