4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline

C15H17N3O3 — CID 62208050

IUPAC4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
SMILESCOc1ccc(N(C)Cc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H17N3O3/c1-17(12-4-6-13(21-2)7-5-12)10-11-3-8-14(16)15(9-11)18(19)20/h3-9H,10,16H2,1-2H3
InChIKeyUGAFGEHBGNCNLM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.82
Rot. Bonds5

About 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline

4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline (PubChem CID 62208050) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
PubChem CID62208050
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
SMILESCOc1ccc(N(C)Cc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H17N3O3/c1-17(12-4-6-13(21-2)7-5-12)10-11-3-8-14(16)15(9-11)18(19)20/h3-9H,10,16H2,1-2H3
InChIKeyUGAFGEHBGNCNLM-UHFFFAOYSA-N
XLogP2.82
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline?
The IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline (CID 62208050) is 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline.
What is the SMILES notation for 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline?
The canonical SMILES for 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline is COc1ccc(N(C)Cc2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline?
The InChIKey is UGAFGEHBGNCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(12-4-6-13(21-2)7-5-12)10-11-3-8-14(16)15(9-11)18(19)20/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline?
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline has a molecular weight of 287.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline is sourced from PubChem (CID 62208050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).