2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol

C34H39N3O4 — CID 161330187

IUPAC2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2ccccc2)c1.CC(C)(C)c1ccc(O)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O3.C17H19NO/c1-17(2,3)13-7-8-16(20)15(10-13)18-11-12-5-4-6-14(9-12)19(21)22;1-17(2,3)14-9-10-16(19)15(11-14)18-12-13-7-5-4-6-8-13/h4-10,18,20H,11H2,1-3H3;4-12,19H,1-3H3/b;18-12+
InChIKeyVLHSUSISUGFJRZ-RAACJHSHSA-N
MW553.70 g/mol
LogP8.65
Rot. Bonds6

About 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol

2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol (PubChem CID 161330187) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol.

Molecular Properties

Compound Name2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol
PubChem CID161330187
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2ccccc2)c1.CC(C)(C)c1ccc(O)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O3.C17H19NO/c1-17(2,3)13-7-8-16(20)15(10-13)18-11-12-5-4-6-14(9-12)19(21)22;1-17(2,3)14-9-10-16(19)15(11-14)18-12-13-7-5-4-6-8-13/h4-10,18,20H,11H2,1-3H3;4-12,19H,1-3H3/b;18-12+
InChIKeyVLHSUSISUGFJRZ-RAACJHSHSA-N
XLogP8.65
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(3-nitrophenyl)methylideneamino]phenol
CID 690293
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17381101
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
CID 1258855
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide
CID 58771720
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
CID 134328785

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol?
The IUPAC name of 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol (CID 161330187) is 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol.
What is the SMILES notation for 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol?
The canonical SMILES for 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol is CC(C)(C)c1ccc(O)c(/N=C/c2ccccc2)c1.CC(C)(C)c1ccc(O)c(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol?
The InChIKey is VLHSUSISUGFJRZ-RAACJHSHSA-N. The full InChI is InChI=1S/C17H20N2O3.C17H19NO/c1-17(2,3)13-7-8-16(20)15(10-13)18-11-12-5-4-6-14(9-12)19(21)22;1-17(2,3)14-9-10-16(19)15(11-14)18-12-13-7-5-4-6-8-13/h4-10,18,20H,11H2,1-3H3;4-12,19H,1-3H3/b;18-12+.
What are the key properties of 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol?
2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol has a molecular weight of 553.70 g/mol, XLogP of 8.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-4-tert-butylphenol;4-tert-butyl-2-[(3-nitrophenyl)methylamino]phenol is sourced from PubChem (CID 161330187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).