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

C13H20N4O3 — CID 80777054

IUPAC1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-14-11-3-2-4-12(13(11)17(18)19)15-5-6-16-7-9-20-10-8-16/h2-4,14-15H,5-10H2,1H3
InChIKeySNDXQARXOFNKOQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.38
Rot. Bonds6

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

1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80777054) 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)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
PubChem CID80777054
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-14-11-3-2-4-12(13(11)17(18)19)15-5-6-16-7-9-20-10-8-16/h2-4,14-15H,5-10H2,1H3
InChIKeySNDXQARXOFNKOQ-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'}

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Related Compounds

3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
CID 122142092
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 102604967
3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 115507698
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 28774944
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
4-chloro-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903165

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine (CID 80777054) is 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine is CNc1cccc(NCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is SNDXQARXOFNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-14-11-3-2-4-12(13(11)17(18)19)15-5-6-16-7-9-20-10-8-16/h2-4,14-15H,5-10H2,1H3.
What are the key properties of 1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-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)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80777054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).