3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

C15H17N3O3 — CID 80783644

IUPAC3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cccc(COC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-16-13-7-14(9-15(8-13)18(19)20)17-12-5-3-4-11(6-12)10-21-2/h3-9,16-17H,10H2,1-2H3
InChIKeyAVOHXGJETMEWRR-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.53
Rot. Bonds6

About 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80783644) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80783644
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cccc(COC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-16-13-7-14(9-15(8-13)18(19)20)17-12-5-3-4-11(6-12)10-21-2/h3-9,16-17H,10H2,1-2H3
InChIKeyAVOHXGJETMEWRR-UHFFFAOYSA-N
XLogP3.53
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methoxymethyl)-N-methylaniline
CID 23080905
1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
CID 62506472
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-[3-(methylamino)-5-nitroanilino]benzonitrile
CID 80761439
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810374
[3-[3-(methylamino)-5-nitrophenoxy]phenyl]methanol
CID 80872239

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80783644) is 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2cccc(COC)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is AVOHXGJETMEWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-16-13-7-14(9-15(8-13)18(19)20)17-12-5-3-4-11(6-12)10-21-2/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 287.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80783644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).