5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline

C16H26N4O3 — CID 21032407

IUPAC5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
SMILESCCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1
InChIInChI=1S/C16H26N4O3/c1-4-18(5-2)9-14-10-19(12(3)11-23-14)13-6-7-16(20(21)22)15(17)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3/t12-,14+/m0/s1
InChIKeyUBHMULAUVWJIBD-GXTWGEPZSA-N
MW322.41 g/mol
LogP2.11
Rot. Bonds6

About 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline

5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline (PubChem CID 21032407) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
PubChem CID21032407
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
SMILESCCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1
InChIInChI=1S/C16H26N4O3/c1-4-18(5-2)9-14-10-19(12(3)11-23-14)13-6-7-16(20(21)22)15(17)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3/t12-,14+/m0/s1
InChIKeyUBHMULAUVWJIBD-GXTWGEPZSA-N
XLogP2.11
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline 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

4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 158435072
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
CID 22055689
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
CID 114057694
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenesulfonamide
CID 81205568
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81219444
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
CID 106751750
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The IUPAC name of 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline (CID 21032407) is 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline.
What is the SMILES notation for 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The canonical SMILES for 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline is CCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1.
What is the InChIKey of 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The InChIKey is UBHMULAUVWJIBD-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-4-18(5-2)9-14-10-19(12(3)11-23-14)13-6-7-16(20(21)22)15(17)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline has a molecular weight of 322.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline is sourced from PubChem (CID 21032407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).