4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline

C16H19N3O3 — CID 3065108

IUPAC4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O3/c1-18(2)15-9-4-12(10-16(15)19(20)21)11-17-13-5-7-14(22-3)8-6-13/h4-10,17H,11H2,1-3H3
InChIKeyZWNKKJABIQKYEW-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.28
Rot. Bonds6

About 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline

4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline (PubChem CID 3065108) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline
PubChem CID3065108
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O3/c1-18(2)15-9-4-12(10-16(15)19(20)21)11-17-13-5-7-14(22-3)8-6-13/h4-10,17H,11H2,1-3H3
InChIKeyZWNKKJABIQKYEW-UHFFFAOYSA-N
XLogP3.28
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.28
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': '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-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline (CID 3065108) is 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline is COc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The InChIKey is ZWNKKJABIQKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18(2)15-9-4-12(10-16(15)19(20)21)11-17-13-5-7-14(22-3)8-6-13/h4-10,17H,11H2,1-3H3.
What are the key properties of 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline?
4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline has a molecular weight of 301.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyanilino)methyl]-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 3065108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).