4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol

C19H22N4O4 — CID 139138755

IUPAC4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
SMILESCN(C)c1ccc(O)c(/C=N/CCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C19H22N4O4/c1-22(2)16-4-6-18(24)14(10-16)12-20-8-3-9-21-13-15-11-17(23(26)27)5-7-19(15)25/h4-7,10-13,24-25H,3,8-9H2,1-2H3/b20-12+,21-13+
InChIKeyKUCFOBFTFDYBQP-ZIOPAAQOSA-N
MW370.41 g/mol
LogP3.00
Rot. Bonds8

About 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol

4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol (PubChem CID 139138755) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
PubChem CID139138755
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
SMILESCN(C)c1ccc(O)c(/C=N/CCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C19H22N4O4/c1-22(2)16-4-6-18(24)14(10-16)12-20-8-3-9-21-13-15-11-17(23(26)27)5-7-19(15)25/h4-7,10-13,24-25H,3,8-9H2,1-2H3/b20-12+,21-13+
InChIKeyKUCFOBFTFDYBQP-ZIOPAAQOSA-N
XLogP3.00
TPSA111.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
CID 135758121
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol?
The IUPAC name of 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol (CID 139138755) is 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol.
What is the SMILES notation for 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol?
The canonical SMILES for 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol is CN(C)c1ccc(O)c(/C=N/CCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol?
The InChIKey is KUCFOBFTFDYBQP-ZIOPAAQOSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22(2)16-4-6-18(24)14(10-16)12-20-8-3-9-21-13-15-11-17(23(26)27)5-7-19(15)25/h4-7,10-13,24-25H,3,8-9H2,1-2H3/b20-12+,21-13+.
What are the key properties of 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol?
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol has a molecular weight of 370.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol is sourced from PubChem (CID 139138755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).