4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline

C32H54N8O4 — CID 158435072

IUPAC4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
SMILESCCN(CC)C[C@@H]1CN(c2ccc(N)c(N)c2)[C@@H](C)CO1.CCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1
InChIInChI=1S/C16H26N4O3.C16H28N4O/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;1-4-19(5-2)9-14-10-20(12(3)11-21-14)13-6-7-15(17)16(18)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3;6-8,12,14H,4-5,9-11,17-18H2,1-3H3/t2*12-,14+/m00/s1
InChIKeyHCCWZKAPBMVEIY-QUYRBMQUSA-N
MW614.84 g/mol
LogP3.90
Rot. Bonds11

About 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline

4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline (PubChem CID 158435072) has the molecular formula C32H54N8O4 and a molecular weight of 614.84 g/mol. Its IUPAC name is 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
PubChem CID158435072
Molecular FormulaC32H54N8O4
Molecular Weight614.84 g/mol
Exact Mass614.43
IUPAC Name4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
SMILESCCN(CC)C[C@@H]1CN(c2ccc(N)c(N)c2)[C@@H](C)CO1.CCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1
InChIInChI=1S/C16H26N4O3.C16H28N4O/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;1-4-19(5-2)9-14-10-20(12(3)11-21-14)13-6-7-15(17)16(18)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3;6-8,12,14H,4-5,9-11,17-18H2,1-3H3/t2*12-,14+/m00/s1
InChIKeyHCCWZKAPBMVEIY-QUYRBMQUSA-N
XLogP3.90
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 21032407
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
[4-(4-aminophenyl)-5-methylmorpholin-2-yl]methanol
CID 81206068
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The IUPAC name of 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) is 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline.
What is the SMILES notation for 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The canonical SMILES for 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline is CCN(CC)C[C@@H]1CN(c2ccc(N)c(N)c2)[C@@H](C)CO1.CCN(CC)C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)[C@@H](C)CO1.
What is the InChIKey of 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
The InChIKey is HCCWZKAPBMVEIY-QUYRBMQUSA-N. The full InChI is InChI=1S/C16H26N4O3.C16H28N4O/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;1-4-19(5-2)9-14-10-20(12(3)11-21-14)13-6-7-15(17)16(18)8-13/h6-8,12,14H,4-5,9-11,17H2,1-3H3;6-8,12,14H,4-5,9-11,17-18H2,1-3H3/t2*12-,14+/m00/s1.
What are the key properties of 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline?
4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline has a molecular weight of 614.84 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline is sourced from PubChem (CID 158435072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).