3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C14H15N3O3 — CID 80768624

IUPAC3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-15-12-4-3-5-13(14(12)17(18)19)16-10-6-8-11(20-2)9-7-10/h3-9,15-16H,1-2H3
InChIKeyNBPQMYDXZWYKCP-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.39
Rot. Bonds5

About 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80768624) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80768624
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-15-12-4-3-5-13(14(12)17(18)19)16-10-6-8-11(20-2)9-7-10/h3-9,15-16H,1-2H3
InChIKeyNBPQMYDXZWYKCP-UHFFFAOYSA-N
XLogP3.39
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.39
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'}

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Related Compounds

3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
N-(2-fluoro-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80928610
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80924191
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
N-methyl-2,3-dinitroaniline
CID 12620251
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 80768624) is 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(Nc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is NBPQMYDXZWYKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-15-12-4-3-5-13(14(12)17(18)19)16-10-6-8-11(20-2)9-7-10/h3-9,15-16H,1-2H3.
What are the key properties of 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 273.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80768624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).