N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline

C17H19N3O3 — CID 110506439

IUPACN-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCCOc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3/c1-2-3-11-23-17-6-4-5-14(12-17)13-18-19-15-7-9-16(10-8-15)20(21)22/h4-10,12-13,19H,2-3,11H2,1H3/b18-13+
InChIKeyRMGNFRHXTMTTPM-QGOAFFKASA-N
MW313.36 g/mol
LogP4.22
Rot. Bonds8

About N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline

N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 110506439) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID110506439
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCCOc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3/c1-2-3-11-23-17-6-4-5-14(12-17)13-18-19-15-7-9-16(10-8-15)20(21)22/h4-10,12-13,19H,2-3,11H2,1H3/b18-13+
InChIKeyRMGNFRHXTMTTPM-QGOAFFKASA-N
XLogP4.22
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': '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

N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
N-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3720549
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
CID 110506375
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-(3-butoxyphenyl)methylideneamino]pyridin-2-amine
CID 110505669
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline (CID 110506439) is N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline is CCCCOc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is RMGNFRHXTMTTPM-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-3-11-23-17-6-4-5-14(12-17)13-18-19-15-7-9-16(10-8-15)20(21)22/h4-10,12-13,19H,2-3,11H2,1H3/b18-13+.
What are the key properties of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 313.36 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 110506439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).