N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline

C17H19N3O3 — CID 27235822

IUPACN-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
SMILESCC[C@@H](C)Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-3-13(2)23-17-7-5-4-6-14(17)12-18-19-15-8-10-16(11-9-15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12+/t13-/m1/s1
InChIKeyGKRJFXQKONGZJM-RNEAKCBISA-N
MW313.36 g/mol
LogP4.22
Rot. Bonds7

About N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline

N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline (PubChem CID 27235822) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
PubChem CID27235822
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
SMILESCC[C@@H](C)Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-3-13(2)23-17-7-5-4-6-14(17)12-18-19-15-8-10-16(11-9-15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12+/t13-/m1/s1
InChIKeyGKRJFXQKONGZJM-RNEAKCBISA-N
XLogP4.22
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96881846
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
CID 3627330

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline (CID 27235822) is N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline is CC[C@@H](C)Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline?
The InChIKey is GKRJFXQKONGZJM-RNEAKCBISA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-13(2)23-17-7-5-4-6-14(17)12-18-19-15-8-10-16(11-9-15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12+/t13-/m1/s1.
What are the key properties of N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline has a molecular weight of 313.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 27235822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).