1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine

C13H20N4O3 — CID 80777688

IUPAC1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-14-11-8-12(10-13(9-11)17(18)19)15-2-3-16-4-6-20-7-5-16/h8-10,14-15H,2-7H2,1H3
InChIKeyRLSMMVIZAHOIQX-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.38
Rot. Bonds6

About 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80777688) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
PubChem CID80777688
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-14-11-8-12(10-13(9-11)17(18)19)15-2-3-16-4-6-20-7-5-16/h8-10,14-15H,2-7H2,1H3
InChIKeyRLSMMVIZAHOIQX-UHFFFAOYSA-N
XLogP1.38
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-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

1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
3-N-methyl-5-N-(2-morpholin-4-ylethyl)pyridine-3,5-diamine
CID 104532718
6-chloro-N-(2-morpholin-4-ylethyl)-4-nitropyridin-2-amine
CID 113345971
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
5-iodo-1-N,3-N-bis(2-morpholin-4-ylethyl)benzene-1,3-diamine
CID 153298189
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 115507698
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine (CID 80777688) is 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine is CNc1cc(NCCN2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is RLSMMVIZAHOIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-14-11-8-12(10-13(9-11)17(18)19)15-2-3-16-4-6-20-7-5-16/h8-10,14-15H,2-7H2,1H3.
What are the key properties of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 280.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80777688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).